4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C11H16F2O — CID 170691408

IUPAC4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(F)F)(CC1=O)C2(C)C
InChIInChI=1S/C11H16F2O/c1-9(2)10(3)4-5-11(9,8(12)13)6-7(10)14/h8H,4-6H2,1-3H3
InChIKeyGHQVDUIQISWTET-UHFFFAOYSA-N
MW202.24 g/mol
LogP3.04
Rot. Bonds1

About 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 170691408) has the molecular formula C11H16F2O and a molecular weight of 202.24 g/mol. Its IUPAC name is 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID170691408
Molecular FormulaC11H16F2O
Molecular Weight202.24 g/mol
Exact Mass202.12
IUPAC Name4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(F)F)(CC1=O)C2(C)C
InChIInChI=1S/C11H16F2O/c1-9(2)10(3)4-5-11(9,8(12)13)6-7(10)14/h8H,4-6H2,1-3H3
InChIKeyGHQVDUIQISWTET-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6545332
(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 6933722
2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile
CID 129374674
(4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate
CID 539272
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138014
1,5-dimethylbicyclo[3.2.0]heptan-6-one
CID 71351670
4-(4-aminophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 119053733
(1R,4S)-1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 882253
(1S,4S)-N-[(2R)-1-methoxypropan-2-yl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98161223
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(1R,4R)-N-[2-[bis[2-[[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]amino]ethyl]amino]ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 99662094
(1R,4R)-4,7,7-trimethyl-3-oxo-N,N-diphenylbicyclo[2.2.1]heptane-1-carboxamide
CID 50937528

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 170691408) is 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(F)F)(CC1=O)C2(C)C.
What is the InChIKey of 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is GHQVDUIQISWTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O/c1-9(2)10(3)4-5-11(9,8(12)13)6-7(10)14/h8H,4-6H2,1-3H3.
What are the key properties of 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 202.24 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 170691408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).