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

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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).