1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane

C14H18Cl2 — CID 107560894

IUPAC1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane
SMILESCc1ccc(C2CCCCCC2Cl)cc1Cl
InChIInChI=1S/C14H18Cl2/c1-10-7-8-11(9-14(10)16)12-5-3-2-4-6-13(12)15/h7-9,12-13H,2-6H2,1H3
InChIKeyZZLDTQZGHUXQBH-UHFFFAOYSA-N
MW257.20 g/mol
LogP5.30
Rot. Bonds1

About 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane

1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane (PubChem CID 107560894) has the molecular formula C14H18Cl2 and a molecular weight of 257.20 g/mol. Its IUPAC name is 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane
PubChem CID107560894
Molecular FormulaC14H18Cl2
Molecular Weight257.20 g/mol
Exact Mass256.08
IUPAC Name1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane
SMILESCc1ccc(C2CCCCCC2Cl)cc1Cl
InChIInChI=1S/C14H18Cl2/c1-10-7-8-11(9-14(10)16)12-5-3-2-4-6-13(12)15/h7-9,12-13H,2-6H2,1H3
InChIKeyZZLDTQZGHUXQBH-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.20
LogP ≤ 55.30
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

4-(2-chlorocyclohexyl)-2-fluoro-1-methylbenzene
CID 107129356
[2-(3-chloro-4-methylphenyl)cycloheptyl]methanamine
CID 107561112
2-(3-chloro-4-methylphenyl)cyclopentan-1-amine
CID 103852573
2-(3-chloro-4-methylphenyl)-N-propylcycloheptan-1-amine
CID 107560907
[2-(3-chloro-4-methylphenyl)cyclopentyl]methanamine
CID 107561109
5-(2-chlorocycloheptyl)-2-methylpyridine
CID 63156025
3-(3-chloro-4-methylphenyl)-2-methylpyrrolidine
CID 106818311
2-(2-chlorocyclohexyl)naphthalene
CID 63511452
2-(2-chlorocyclohexyl)-1,4-dimethylbenzene
CID 63512125
1-chloro-2-(4-ethylphenyl)cycloheptane
CID 63510791
(2S)-2-(3-chloro-4-methylphenyl)aziridine
CID 55263390
1-chloro-2-[3-(trifluoromethyl)phenyl]cycloheptane
CID 63510947

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane?
The IUPAC name of 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane (CID 107560894) is 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane.
What is the SMILES notation for 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane?
The canonical SMILES for 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane is Cc1ccc(C2CCCCCC2Cl)cc1Cl.
What is the InChIKey of 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane?
The InChIKey is ZZLDTQZGHUXQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2/c1-10-7-8-11(9-14(10)16)12-5-3-2-4-6-13(12)15/h7-9,12-13H,2-6H2,1H3.
What are the key properties of 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane?
1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane has a molecular weight of 257.20 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-chloro-4-methylphenyl)cycloheptane is sourced from PubChem (CID 107560894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).