(1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C10H14F2O — CID 134159002

IUPAC(1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2(F)F
InChIInChI=1S/C10H14F2O/c1-8(2)6-4-7(13)9(8,3)5-10(6,11)12/h6H,4-5H2,1-3H3/t6-,9+/m0/s1
InChIKeyGWEZLPSFDXSFNQ-IMTBSYHQSA-N
MW188.22 g/mol
LogP2.65
Rot. Bonds

About (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 134159002) has the molecular formula C10H14F2O and a molecular weight of 188.22 g/mol. Its IUPAC name is (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID134159002
Molecular FormulaC10H14F2O
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2(F)F
InChIInChI=1S/C10H14F2O/c1-8(2)6-4-7(13)9(8,3)5-10(6,11)12/h6H,4-5H2,1-3H3/t6-,9+/m0/s1
InChIKeyGWEZLPSFDXSFNQ-IMTBSYHQSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 134159002) is (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2(F)F.
What is the InChIKey of (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is GWEZLPSFDXSFNQ-IMTBSYHQSA-N. The full InChI is InChI=1S/C10H14F2O/c1-8(2)6-4-7(13)9(8,3)5-10(6,11)12/h6H,4-5H2,1-3H3/t6-,9+/m0/s1.
What are the key properties of (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 188.22 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5,5-difluoro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 134159002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).