1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone

C9H11ClF2O — CID 130494478

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone
SMILESO=C(C1CC2CCC1C2)C(F)(F)Cl
InChIInChI=1S/C9H11ClF2O/c10-9(11,12)8(13)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2
InChIKeyFXRZBDNPLKFHLM-UHFFFAOYSA-N
MW208.63 g/mol
LogP2.82
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone

1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone (PubChem CID 130494478) has the molecular formula C9H11ClF2O and a molecular weight of 208.63 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone
PubChem CID130494478
Molecular FormulaC9H11ClF2O
Molecular Weight208.63 g/mol
Exact Mass208.05
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone
SMILESO=C(C1CC2CCC1C2)C(F)(F)Cl
InChIInChI=1S/C9H11ClF2O/c10-9(11,12)8(13)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2
InChIKeyFXRZBDNPLKFHLM-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

bicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 86250124
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
1-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoroethanone
CID 14435685
2-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)bicyclo[2.2.1]heptane
CID 91459533
2-bicyclo[2.2.1]heptanyl-[3-(trifluoromethyl)cyclohexyl]methanone
CID 114247099
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl azide
CID 11819378
(1S,2R,4S)-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 100572588
[4-[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methanone
CID 99726376
(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbohydrazide
CID 6993760
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]propan-1-one
CID 130026878
2-bicyclo[2.2.1]heptanyl-(4-chloropiperidin-1-yl)methanone
CID 63390766

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone (CID 130494478) is 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone is O=C(C1CC2CCC1C2)C(F)(F)Cl.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone?
The InChIKey is FXRZBDNPLKFHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF2O/c10-9(11,12)8(13)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone?
1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone has a molecular weight of 208.63 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone is sourced from PubChem (CID 130494478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).