1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene

C189H246Cl5F9O4 — CID 160735223

IUPAC1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene
SMILESCC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(Cl)cc1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1Cl.COc1cccc(C(C)C)c1.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C)c(C(C)C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C(C)C.O=C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O2.C13H20.C12H18.C11H10F6.6C11H16.C10H11F3.C10H14O.C9H10Cl2.3C9H11Cl.C9H12O.C9H12/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-10(2)11-7-6-8-12(9-11)13(3,4)5;1-9(2)11-6-5-7-12(8-11)10(3)4;1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-6-5-9(3)7-10(11)4;1-8(2)11-7-9(3)5-6-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4;1-8(2)11-9(3)6-5-7-10(11)4;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)9-5-4-6-10(7-9)11-3;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h1-10H;6-10H,1-5H3;5-10H,1-4H3;3-6H,1-2H3;6*5-8H,1-4H3;3-7H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3*3-7H,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3
InChIKeyRUVZPSKUTCEBTB-UHFFFAOYSA-N
MW2930.29 g/mol
LogP62.84
Rot. Bonds21

About 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene

1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene (PubChem CID 160735223) has the molecular formula C189H246Cl5F9O4 and a molecular weight of 2930.29 g/mol. Its IUPAC name is 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene
PubChem CID160735223
Molecular FormulaC189H246Cl5F9O4
Molecular Weight2930.29 g/mol
Exact Mass2925.73
IUPAC Name1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene
SMILESCC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(Cl)cc1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1Cl.COc1cccc(C(C)C)c1.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C)c(C(C)C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C(C)C.O=C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O2.C13H20.C12H18.C11H10F6.6C11H16.C10H11F3.C10H14O.C9H10Cl2.3C9H11Cl.C9H12O.C9H12/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-10(2)11-7-6-8-12(9-11)13(3,4)5;1-9(2)11-6-5-7-12(8-11)10(3)4;1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-6-5-9(3)7-10(11)4;1-8(2)11-7-9(3)5-6-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4;1-8(2)11-9(3)6-5-7-10(11)4;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)9-5-4-6-10(7-9)11-3;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h1-10H;6-10H,1-5H3;5-10H,1-4H3;3-6H,1-2H3;6*5-8H,1-4H3;3-7H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3*3-7H,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3
InChIKeyRUVZPSKUTCEBTB-UHFFFAOYSA-N
XLogP62.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms207
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002930.29
LogP ≤ 562.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene (CID 160735223) is 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene is CC(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(Cl)cc1.CC(C)c1cccc(C(C)(C)C)c1.CC(C)c1cccc(C(C)C)c1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1Cl.COc1cccc(C(C)C)c1.Cc1cc(C)cc(C(C)C)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C)c(C(C)C)c1.Cc1cccc(C(C)C)c1C.Cc1cccc(C)c1C(C)C.O=C(Oc1ccccc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene?
The InChIKey is RUVZPSKUTCEBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C13H20.C12H18.C11H10F6.6C11H16.C10H11F3.C10H14O.C9H10Cl2.3C9H11Cl.C9H12O.C9H12/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12;1-10(2)11-7-6-8-12(9-11)13(3,4)5;1-9(2)11-6-5-7-12(8-11)10(3)4;1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-6-5-9(3)7-10(11)4;1-8(2)11-7-9(3)5-6-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4;1-8(2)11-9(3)6-5-7-10(11)4;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-8(2)9-5-4-6-10(7-9)11-3;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h1-10H;6-10H,1-5H3;5-10H,1-4H3;3-6H,1-2H3;6*5-8H,1-4H3;3-7H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3*3-7H,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3.
What are the key properties of 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene?
1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene has a molecular weight of 2930.29 g/mol, XLogP of 62.84, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;cumene;1,3-dichloro-5-propan-2-ylbenzene;1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1,3-di(propan-2-yl)benzene;1-methoxy-3-propan-2-ylbenzene;phenyl benzoate;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;3-propan-2-ylphenol;1-propan-2-yl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 160735223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).