2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate

C12H16F2O2 — CID 163668081

IUPAC2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC1CC3C2
InChIInChI=1S/C12H16F2O2/c1-11(13,14)6-16-10(15)12-4-7-2-9(12)3-8(7)5-12/h7-9H,2-6H2,1H3
InChIKeyJAECCZJAWYAGAW-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.62
Rot. Bonds3

About 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate

2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate (PubChem CID 163668081) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate
PubChem CID163668081
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Name2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC1CC3C2
InChIInChI=1S/C12H16F2O2/c1-11(13,14)6-16-10(15)12-4-7-2-9(12)3-8(7)5-12/h7-9H,2-6H2,1H3
InChIKeyJAECCZJAWYAGAW-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-difluorobutanoate
CID 23237320
Tert-butyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20743966
[4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20756296
3,3,3-Trifluoropropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771655
[3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20771656
2-Bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826550
2,2,3,3,4,4,5,5,6,6,7,7,9,9,9-Pentadecafluorononyl 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624028
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624029
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyl 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624046
2,2,3,3,4,4,5,5,6,6,7,7,9,9,9-Pentadecafluorononyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624049
2-Methylpropyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 57624052
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624054

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate?
The IUPAC name of 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate (CID 163668081) is 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate?
The canonical SMILES for 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate is CC(F)(F)COC(=O)C12CC3CC1CC3C2.
What is the InChIKey of 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate?
The InChIKey is JAECCZJAWYAGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2/c1-11(13,14)6-16-10(15)12-4-7-2-9(12)3-8(7)5-12/h7-9H,2-6H2,1H3.
What are the key properties of 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate?
2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate has a molecular weight of 230.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl tricyclo[3.3.0.03,7]octane-1-carboxylate is sourced from PubChem (CID 163668081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).