2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone

C9H11ClF2O — CID 106652177

IUPAC2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone
SMILESO=C(C1=CCCCCC1)C(F)(F)Cl
InChIInChI=1S/C9H11ClF2O/c10-9(11,12)8(13)7-5-3-1-2-4-6-7/h5H,1-4,6H2
InChIKeyGNJVKWRAPMWMAF-UHFFFAOYSA-N
MW208.63 g/mol
LogP3.28
Rot. Bonds2

About 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone

2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone (PubChem CID 106652177) has the molecular formula C9H11ClF2O and a molecular weight of 208.63 g/mol. Its IUPAC name is 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone
PubChem CID106652177
Molecular FormulaC9H11ClF2O
Molecular Weight208.63 g/mol
Exact Mass208.05
IUPAC Name2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone
SMILESO=C(C1=CCCCCC1)C(F)(F)Cl
InChIInChI=1S/C9H11ClF2O/c10-9(11,12)8(13)7-5-3-1-2-4-6-7/h5H,1-4,6H2
InChIKeyGNJVKWRAPMWMAF-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.63
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohepten-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309405
1-(cyclohexen-1-yl)-2,2,3,3-tetramethylbutan-1-one
CID 130677283
cycloheptene-1-carboxamide
CID 22261654
2-(cyclohexen-1-yl)-1,2-di(cyclopenten-1-yl)-2-hydroxyethanone
CID 67914178
aluminum tris(cycloheptene-1-carboxylate)
CID 22604888
1-[(1E)-cycloocten-1-yl]-2-methyl-2-phenylpropan-1-one
CID 106651815
1-(cyclohepten-1-yl)-2-(diethylamino)-2-ethylbutan-1-one
CID 106651997
N-oxocycloheptene-1-carboxamide
CID 130462192
cyclohepten-1-yl-(3-fluoro-4-pyridinyl)methanone
CID 103450510
1-(cyclohepten-1-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 106655601
1-(cycloocten-1-yl)-2-(diethylamino)-2-methylbutan-1-one
CID 106651982
methyl cyclododecene-1-carboxylate
CID 54564642

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone?
The IUPAC name of 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone (CID 106652177) is 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone.
What is the SMILES notation for 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone?
The canonical SMILES for 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone is O=C(C1=CCCCCC1)C(F)(F)Cl.
What is the InChIKey of 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone?
The InChIKey is GNJVKWRAPMWMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2O/c10-9(11,12)8(13)7-5-3-1-2-4-6-7/h5H,1-4,6H2.
What are the key properties of 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone?
2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone has a molecular weight of 208.63 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(cyclohepten-1-yl)-2,2-difluoroethanone is sourced from PubChem (CID 106652177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).