2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one

C17H21ClF2O — CID 162564099

IUPAC2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one
SMILESCCC(=O)C(CC1CCC(F)(F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClF2O/c1-2-16(21)15(13-3-5-14(18)6-4-13)11-12-7-9-17(19,20)10-8-12/h3-6,12,15H,2,7-11H2,1H3
InChIKeyPCPWWYXMFPNGPT-UHFFFAOYSA-N
MW314.80 g/mol
LogP5.62
Rot. Bonds5

About 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one

2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one (PubChem CID 162564099) has the molecular formula C17H21ClF2O and a molecular weight of 314.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one
PubChem CID162564099
Molecular FormulaC17H21ClF2O
Molecular Weight314.80 g/mol
Exact Mass314.12
IUPAC Name2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one
SMILESCCC(=O)C(CC1CCC(F)(F)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClF2O/c1-2-16(21)15(13-3-5-14(18)6-4-13)11-12-7-9-17(19,20)10-8-12/h3-6,12,15H,2,7-11H2,1H3
InChIKeyPCPWWYXMFPNGPT-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.80
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one (CID 162564099) is 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one is CCC(=O)C(CC1CCC(F)(F)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one?
The InChIKey is PCPWWYXMFPNGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2O/c1-2-16(21)15(13-3-5-14(18)6-4-13)11-12-7-9-17(19,20)10-8-12/h3-6,12,15H,2,7-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one?
2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one has a molecular weight of 314.80 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4,4-difluorocyclohexyl)pentan-3-one is sourced from PubChem (CID 162564099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).