1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

C12H14F6O — CID 103311521

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESO=C(CC1CC2CCC1C2)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c13-11(14,15)10(12(16,17)18)9(19)5-8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2
InChIKeyFSZMTVDRCCENRF-UHFFFAOYSA-N
MW288.23 g/mol
LogP4.12
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (PubChem CID 103311521) has the molecular formula C12H14F6O and a molecular weight of 288.23 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
PubChem CID103311521
Molecular FormulaC12H14F6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESO=C(CC1CC2CCC1C2)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c13-11(14,15)10(12(16,17)18)9(19)5-8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2
InChIKeyFSZMTVDRCCENRF-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one with MolForge

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Related Compounds

2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile
CID 112732099
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2-(2-bicyclo[2.2.1]heptanyl)-N-(trifluoromethylsulfonyl)acetamide
CID 155621422
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one
CID 116707982
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 79558524
3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one
CID 116751322
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291236
4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile
CID 61496740

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (CID 103311521) is 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is O=C(CC1CC2CCC1C2)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The InChIKey is FSZMTVDRCCENRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O/c13-11(14,15)10(12(16,17)18)9(19)5-8-4-6-1-2-7(8)3-6/h6-8,10H,1-5H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one has a molecular weight of 288.23 g/mol, XLogP of 4.12, 3 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)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).