1-(4,4-difluorocyclohexyl)hex-4-yn-1-one

C12H16F2O — CID 105129038

IUPAC1-(4,4-difluorocyclohexyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H16F2O/c1-2-3-4-5-11(15)10-6-8-12(13,14)9-7-10/h10H,4-9H2,1H3
InChIKeyAUVQKHOIXMZEPA-UHFFFAOYSA-N
MW214.25 g/mol
LogP3.18
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one

1-(4,4-difluorocyclohexyl)hex-4-yn-1-one (PubChem CID 105129038) has the molecular formula C12H16F2O and a molecular weight of 214.25 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)hex-4-yn-1-one
PubChem CID105129038
Molecular FormulaC12H16F2O
Molecular Weight214.25 g/mol
Exact Mass214.12
IUPAC Name1-(4,4-difluorocyclohexyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H16F2O/c1-2-3-4-5-11(15)10-6-8-12(13,14)9-7-10/h10H,4-9H2,1H3
InChIKeyAUVQKHOIXMZEPA-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropylhex-4-yn-1-one
CID 63351582
4,4-difluoro-N-pent-3-ynylcyclohexane-1-carboxamide
CID 104581214
1-(4,4-difluorocyclohexyl)-4,4-dimethylpentan-1-one
CID 105093364
1-(4,4-difluorocyclohexyl)-3-methylbutan-1-one
CID 105077543
1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one
CID 115801586
1-(4,4-difluorocyclohexyl)-5,5,5-trifluoropentan-1-one
CID 105123310
1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one
CID 105084255
1-(4,4-difluorocyclohexyl)-3-[(1R)-2,2,3,3-tetramethylcyclopentyl]propan-1-one
CID 58477014
1-(4,4-difluorocyclohexyl)-3-methylpentan-1-one
CID 105091676
1-cyclopropylhept-5-yn-2-one
CID 104803463
1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one
CID 105091355
N-pent-3-ynylcyclohexanecarboxamide
CID 115977262

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one (CID 105129038) is 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one is CC#CCCC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one?
The InChIKey is AUVQKHOIXMZEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O/c1-2-3-4-5-11(15)10-6-8-12(13,14)9-7-10/h10H,4-9H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one?
1-(4,4-difluorocyclohexyl)hex-4-yn-1-one has a molecular weight of 214.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)hex-4-yn-1-one is sourced from PubChem (CID 105129038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).