1-chloro-3-(3,5-dimethylphenyl)cycloheptane

C15H21Cl — CID 64508863

IUPAC1-chloro-3-(3,5-dimethylphenyl)cycloheptane
SMILESCc1cc(C)cc(C2CCCCC(Cl)C2)c1
InChIInChI=1S/C15H21Cl/c1-11-7-12(2)9-14(8-11)13-5-3-4-6-15(16)10-13/h7-9,13,15H,3-6,10H2,1-2H3
InChIKeyNWSSQDLYZBPHMD-UHFFFAOYSA-N
MW236.79 g/mol
LogP4.96
Rot. Bonds1

About 1-chloro-3-(3,5-dimethylphenyl)cycloheptane

1-chloro-3-(3,5-dimethylphenyl)cycloheptane (PubChem CID 64508863) has the molecular formula C15H21Cl and a molecular weight of 236.79 g/mol. Its IUPAC name is 1-chloro-3-(3,5-dimethylphenyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-3-(3,5-dimethylphenyl)cycloheptane
PubChem CID64508863
Molecular FormulaC15H21Cl
Molecular Weight236.79 g/mol
Exact Mass236.13
IUPAC Name1-chloro-3-(3,5-dimethylphenyl)cycloheptane
SMILESCc1cc(C)cc(C2CCCCC(Cl)C2)c1
InChIInChI=1S/C15H21Cl/c1-11-7-12(2)9-14(8-11)13-5-3-4-6-15(16)10-13/h7-9,13,15H,3-6,10H2,1-2H3
InChIKeyNWSSQDLYZBPHMD-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.79
LogP ≤ 54.96
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

1-chloro-3-(3-methylphenyl)cycloheptane
CID 64506624
3-(3,5-dimethylphenyl)cyclohexan-1-amine
CID 64505534
4-(3-chlorocyclohexyl)-2-methylthiophene
CID 65102011
1-cyclohexyl-3-[(3-cyclohexyl-5-methylphenyl)methyl]-5-methylbenzene
CID 19990202
1-chloro-3-(3-propylphenyl)cycloheptane
CID 116545888
1-tert-butyl-3-cyclohexyl-5-methylbenzene
CID 155650846
1,3,5-tricyclopentylbenzene
CID 611596
1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane
CID 64506404
1,3-dicyclohexyl-2,5-dimethylbenzene
CID 91568948
(1S,5R)-3-(3,5-dimethylphenyl)-8-azabicyclo[3.2.1]octane
CID 124522672
3-(3-chlorocyclohexyl)-5-fluoropyridine
CID 64514703
1-chloro-3-cyclopropyl-5-methylbenzene
CID 90222242

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3,5-dimethylphenyl)cycloheptane?
The IUPAC name of 1-chloro-3-(3,5-dimethylphenyl)cycloheptane (CID 64508863) is 1-chloro-3-(3,5-dimethylphenyl)cycloheptane.
What is the SMILES notation for 1-chloro-3-(3,5-dimethylphenyl)cycloheptane?
The canonical SMILES for 1-chloro-3-(3,5-dimethylphenyl)cycloheptane is Cc1cc(C)cc(C2CCCCC(Cl)C2)c1.
What is the InChIKey of 1-chloro-3-(3,5-dimethylphenyl)cycloheptane?
The InChIKey is NWSSQDLYZBPHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl/c1-11-7-12(2)9-14(8-11)13-5-3-4-6-15(16)10-13/h7-9,13,15H,3-6,10H2,1-2H3.
What are the key properties of 1-chloro-3-(3,5-dimethylphenyl)cycloheptane?
1-chloro-3-(3,5-dimethylphenyl)cycloheptane has a molecular weight of 236.79 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3,5-dimethylphenyl)cycloheptane is sourced from PubChem (CID 64508863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).