1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone

C14H16F2O — CID 115042508

IUPAC1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1C1CCCC(F)(F)C1
InChIInChI=1S/C14H16F2O/c1-10(17)12-6-2-3-7-13(12)11-5-4-8-14(15,16)9-11/h2-3,6-7,11H,4-5,8-9H2,1H3
InChIKeyDUVGCUGMNOZCRT-UHFFFAOYSA-N
MW238.28 g/mol
LogP4.18
Rot. Bonds2

About 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone

1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone (PubChem CID 115042508) has the molecular formula C14H16F2O and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone
PubChem CID115042508
Molecular FormulaC14H16F2O
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1C1CCCC(F)(F)C1
InChIInChI=1S/C14H16F2O/c1-10(17)12-6-2-3-7-13(12)11-5-4-8-14(15,16)9-11/h2-3,6-7,11H,4-5,8-9H2,1H3
InChIKeyDUVGCUGMNOZCRT-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone?
The IUPAC name of 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone (CID 115042508) is 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone is CC(=O)c1ccccc1C1CCCC(F)(F)C1.
What is the InChIKey of 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone?
The InChIKey is DUVGCUGMNOZCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O/c1-10(17)12-6-2-3-7-13(12)11-5-4-8-14(15,16)9-11/h2-3,6-7,11H,4-5,8-9H2,1H3.
What are the key properties of 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone?
1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone has a molecular weight of 238.28 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluorocyclohexyl)phenyl]ethanone is sourced from PubChem (CID 115042508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).