1-Chloro-3-cyclohexylbenzene

C12H15Cl — CID 19899586

IUPAC1-chloro-3-cyclohexylbenzene
SMILESC1CCC(CC1)C2=CC(=CC=C2)Cl
InChIInChI=1S/C12H15Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2
InChIKeyOTNQSMUJXLNDSM-UHFFFAOYSA-N
MW194.70 g/mol
LogP5.10
Rot. Bonds1

About 1-Chloro-3-cyclohexylbenzene

1-Chloro-3-cyclohexylbenzene (PubChem CID 19899586) has the molecular formula C12H15Cl and a molecular weight of 194.70 g/mol. Its IUPAC name is 1-chloro-3-cyclohexylbenzene.

Molecular Properties

Compound Name1-Chloro-3-cyclohexylbenzene
PubChem CID19899586
Molecular FormulaC12H15Cl
Molecular Weight194.70 g/mol
Exact Mass194.09
IUPAC Name1-chloro-3-cyclohexylbenzene
SMILESC1CCC(CC1)C2=CC(=CC=C2)Cl
InChIInChI=1S/C12H15Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2
InChIKeyOTNQSMUJXLNDSM-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity149

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500194.70
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-Chloro-3-cyclohexylbenzene?
The IUPAC name of 1-Chloro-3-cyclohexylbenzene (CID 19899586) is 1-chloro-3-cyclohexylbenzene.
What is the SMILES notation for 1-Chloro-3-cyclohexylbenzene?
The canonical SMILES for 1-Chloro-3-cyclohexylbenzene is C1CCC(CC1)C2=CC(=CC=C2)Cl.
What is the InChIKey of 1-Chloro-3-cyclohexylbenzene?
The InChIKey is OTNQSMUJXLNDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2.
What are the key properties of 1-Chloro-3-cyclohexylbenzene?
1-Chloro-3-cyclohexylbenzene has a molecular weight of 194.70 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Chloro-3-cyclohexylbenzene is sourced from PubChem (CID 19899586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).