1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene

C90H128Cl2F3N — CID 167603681

IUPAC1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene
SMILESCc1c(Cl)cc(C(C)C)cc1C(C)C.Cc1cc(C(C)C)ccc1C(F)(F)F.Cc1cc(C)c(C(C)C)cc1C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(C)C.Cc1ccc(C(C)C)nc1Cl
InChIInChI=1S/C13H19Cl.C13H20.C12H18.C11H13F3.2C11H16.C10H14.C9H12ClN/c1-8(2)11-6-12(9(3)4)10(5)13(14)7-11;1-9(2)12-7-6-11(5)13(8-12)10(3)4;1-8(2)12-7-10(4)9(3)6-11(12)5;1-7(2)9-4-5-10(8(3)6-9)11(12,13)14;2*1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-5-4-7(3)9(10)11-8/h6-9H,1-5H3;6-10H,1-5H3;6-8H,1-5H3;4-7H,1-3H3;2*5-8H,1-4H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyKCAMLPNOZYUGDN-UHFFFAOYSA-N
MW1351.92 g/mol
LogP30.15
Rot. Bonds10

About 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene

1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene (PubChem CID 167603681) has the molecular formula C90H128Cl2F3N and a molecular weight of 1351.92 g/mol. Its IUPAC name is 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene
PubChem CID167603681
Molecular FormulaC90H128Cl2F3N
Molecular Weight1351.92 g/mol
Exact Mass1349.94
IUPAC Name1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene
SMILESCc1c(Cl)cc(C(C)C)cc1C(C)C.Cc1cc(C(C)C)ccc1C(F)(F)F.Cc1cc(C)c(C(C)C)cc1C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(C)C.Cc1ccc(C(C)C)nc1Cl
InChIInChI=1S/C13H19Cl.C13H20.C12H18.C11H13F3.2C11H16.C10H14.C9H12ClN/c1-8(2)11-6-12(9(3)4)10(5)13(14)7-11;1-9(2)12-7-6-11(5)13(8-12)10(3)4;1-8(2)12-7-10(4)9(3)6-11(12)5;1-7(2)9-4-5-10(8(3)6-9)11(12,13)14;2*1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-5-4-7(3)9(10)11-8/h6-9H,1-5H3;6-10H,1-5H3;6-8H,1-5H3;4-7H,1-3H3;2*5-8H,1-4H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyKCAMLPNOZYUGDN-UHFFFAOYSA-N
XLogP30.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001351.92
LogP ≤ 530.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene?
The IUPAC name of 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene (CID 167603681) is 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene is Cc1c(Cl)cc(C(C)C)cc1C(C)C.Cc1cc(C(C)C)ccc1C(F)(F)F.Cc1cc(C)c(C(C)C)cc1C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(C)C.Cc1ccc(C(C)C)nc1Cl.
What is the InChIKey of 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene?
The InChIKey is KCAMLPNOZYUGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl.C13H20.C12H18.C11H13F3.2C11H16.C10H14.C9H12ClN/c1-8(2)11-6-12(9(3)4)10(5)13(14)7-11;1-9(2)12-7-6-11(5)13(8-12)10(3)4;1-8(2)12-7-10(4)9(3)6-11(12)5;1-7(2)9-4-5-10(8(3)6-9)11(12,13)14;2*1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-5-4-7(3)9(10)11-8/h6-9H,1-5H3;6-10H,1-5H3;6-8H,1-5H3;4-7H,1-3H3;2*5-8H,1-4H3;4-8H,1-3H3;4-6H,1-3H3.
What are the key properties of 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene?
1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene has a molecular weight of 1351.92 g/mol, XLogP of 30.15, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-3,5-di(propan-2-yl)benzene;2-chloro-3-methyl-6-propan-2-ylpyridine;bis(1,2-dimethyl-4-propan-2-ylbenzene);1-methyl-2,4-di(propan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;1,2,4-trimethyl-5-propan-2-ylbenzene is sourced from PubChem (CID 167603681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).