2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene

C12H16Cl2 — CID 107561048

IUPAC2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene
SMILESCc1ccc(C(C)CC(C)Cl)cc1Cl
InChIInChI=1S/C12H16Cl2/c1-8-4-5-11(7-12(8)14)9(2)6-10(3)13/h4-5,7,9-10H,6H2,1-3H3
InChIKeyAFYIBVWZYPKPGP-UHFFFAOYSA-N
MW231.17 g/mol
LogP4.77
Rot. Bonds3

About 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene

2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene (PubChem CID 107561048) has the molecular formula C12H16Cl2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene
PubChem CID107561048
Molecular FormulaC12H16Cl2
Molecular Weight231.17 g/mol
Exact Mass230.06
IUPAC Name2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene
SMILESCc1ccc(C(C)CC(C)Cl)cc1Cl
InChIInChI=1S/C12H16Cl2/c1-8-4-5-11(7-12(8)14)9(2)6-10(3)13/h4-5,7,9-10H,6H2,1-3H3
InChIKeyAFYIBVWZYPKPGP-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-chloro-4-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171223999
2-(4-chloropentan-2-yl)naphthalene
CID 64719465
2-chloro-4-[chloro-(4-chlorophenyl)methyl]-1-methylbenzene
CID 63429095
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
CID 171267982
2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106818229
(1R)-1-(3-chloro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131561553
3-amino-1-(3-chloro-4-methylphenyl)propane-1,2-diol
CID 170827605
1-(3-chloro-4-methylphenyl)-5-methylhexan-1-amine
CID 105028693
1-(3-chloro-4-methylphenyl)-N,4-dimethylpentan-1-amine
CID 115834684
4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene
CID 107290340
4-(4-chloro-3-methylphenyl)pentane-1,2-diol
CID 83937440
2-[(3-chloro-4-methylphenyl)-fluoromethyl]-3-methylbutan-1-amine
CID 107561213

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene?
The IUPAC name of 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene (CID 107561048) is 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene?
The canonical SMILES for 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene is Cc1ccc(C(C)CC(C)Cl)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene?
The InChIKey is AFYIBVWZYPKPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2/c1-8-4-5-11(7-12(8)14)9(2)6-10(3)13/h4-5,7,9-10H,6H2,1-3H3.
What are the key properties of 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene?
2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene has a molecular weight of 231.17 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-chloropentan-2-yl)-1-methylbenzene is sourced from PubChem (CID 107561048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).