1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene

C89H119Br2F3N2O4 — CID 157278671

IUPAC1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESCC.CC(C)C1CCCc2ccccc21.CC(C)c1ccc(Br)c(Br)c1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1cccc(O)c1.CC(C)c1cccc([N+](=O)[O-])c1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccnc2ccccc12.COc1c(C)cc(C(C)C)cc1C
InChIInChI=1S/C13H18.C13H20.C12H13N.C12H18O.C10H11F3.C9H10Br2.C9H11NO2.C9H12O.C2H6/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-8(2)11-6-9(3)12(13-5)10(4)7-11;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-4-3-5-9(10)6-8;1-2/h3-4,6,8,10,12H,5,7,9H2,1-2H3;6-10H,1-5H3;3-9H,1-2H3;6-8H,1-5H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7,10H,1-2H3;1-2H3
InChIKeyAZKCNJAWHBTKKP-UHFFFAOYSA-N
MW1497.74 g/mol
LogP29.09
Rot. Bonds10

About 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene

1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene (PubChem CID 157278671) has the molecular formula C89H119Br2F3N2O4 and a molecular weight of 1497.74 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene
PubChem CID157278671
Molecular FormulaC89H119Br2F3N2O4
Molecular Weight1497.74 g/mol
Exact Mass1494.75
IUPAC Name1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESCC.CC(C)C1CCCc2ccccc21.CC(C)c1ccc(Br)c(Br)c1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1cccc(O)c1.CC(C)c1cccc([N+](=O)[O-])c1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccnc2ccccc12.COc1c(C)cc(C(C)C)cc1C
InChIInChI=1S/C13H18.C13H20.C12H13N.C12H18O.C10H11F3.C9H10Br2.C9H11NO2.C9H12O.C2H6/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-8(2)11-6-9(3)12(13-5)10(4)7-11;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-4-3-5-9(10)6-8;1-2/h3-4,6,8,10,12H,5,7,9H2,1-2H3;6-10H,1-5H3;3-9H,1-2H3;6-8H,1-5H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7,10H,1-2H3;1-2H3
InChIKeyAZKCNJAWHBTKKP-UHFFFAOYSA-N
XLogP29.09
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001497.74
LogP ≤ 529.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene (CID 157278671) is 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene is CC.CC(C)C1CCCc2ccccc21.CC(C)c1ccc(Br)c(Br)c1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1cccc(O)c1.CC(C)c1cccc([N+](=O)[O-])c1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccnc2ccccc12.COc1c(C)cc(C(C)C)cc1C.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene?
The InChIKey is AZKCNJAWHBTKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C13H20.C12H13N.C12H18O.C10H11F3.C9H10Br2.C9H11NO2.C9H12O.C2H6/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-8(2)11-6-9(3)12(13-5)10(4)7-11;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-4-3-5-9(6-8)10(11)12;1-7(2)8-4-3-5-9(10)6-8;1-2/h3-4,6,8,10,12H,5,7,9H2,1-2H3;6-10H,1-5H3;3-9H,1-2H3;6-8H,1-5H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7,10H,1-2H3;1-2H3.
What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene?
1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene has a molecular weight of 1497.74 g/mol, XLogP of 29.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylbenzene;1,2-dibromo-4-propan-2-ylbenzene;ethane;2-methoxy-1,3-dimethyl-5-propan-2-ylbenzene;1-nitro-3-propan-2-ylbenzene;3-propan-2-ylphenol;4-propan-2-ylquinoline;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 157278671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).