1-chloro-4-(4-cyclobutylcyclohexyl)benzene

C16H21Cl — CID 70797476

IUPAC1-chloro-4-(4-cyclobutylcyclohexyl)benzene
SMILESClc1ccc(C2CCC(C3CCC3)CC2)cc1
InChIInChI=1S/C16H21Cl/c17-16-10-8-15(9-11-16)14-6-4-13(5-7-14)12-2-1-3-12/h8-14H,1-7H2
InChIKeyKBXSQBZWRBJRRJ-UHFFFAOYSA-N
MW248.80 g/mol
LogP5.41
Rot. Bonds2

About 1-chloro-4-(4-cyclobutylcyclohexyl)benzene

1-chloro-4-(4-cyclobutylcyclohexyl)benzene (PubChem CID 70797476) has the molecular formula C16H21Cl and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-chloro-4-(4-cyclobutylcyclohexyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(4-cyclobutylcyclohexyl)benzene
PubChem CID70797476
Molecular FormulaC16H21Cl
Molecular Weight248.80 g/mol
Exact Mass248.13
IUPAC Name1-chloro-4-(4-cyclobutylcyclohexyl)benzene
SMILESClc1ccc(C2CCC(C3CCC3)CC2)cc1
InChIInChI=1S/C16H21Cl/c17-16-10-8-15(9-11-16)14-6-4-13(5-7-14)12-2-1-3-12/h8-14H,1-7H2
InChIKeyKBXSQBZWRBJRRJ-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.80
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-cyclobutylcyclohexyl)benzene?
The IUPAC name of 1-chloro-4-(4-cyclobutylcyclohexyl)benzene (CID 70797476) is 1-chloro-4-(4-cyclobutylcyclohexyl)benzene.
What is the SMILES notation for 1-chloro-4-(4-cyclobutylcyclohexyl)benzene?
The canonical SMILES for 1-chloro-4-(4-cyclobutylcyclohexyl)benzene is Clc1ccc(C2CCC(C3CCC3)CC2)cc1.
What is the InChIKey of 1-chloro-4-(4-cyclobutylcyclohexyl)benzene?
The InChIKey is KBXSQBZWRBJRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl/c17-16-10-8-15(9-11-16)14-6-4-13(5-7-14)12-2-1-3-12/h8-14H,1-7H2.
What are the key properties of 1-chloro-4-(4-cyclobutylcyclohexyl)benzene?
1-chloro-4-(4-cyclobutylcyclohexyl)benzene has a molecular weight of 248.80 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-cyclobutylcyclohexyl)benzene is sourced from PubChem (CID 70797476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).