3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

C7H7F3O2 — CID 10631207

IUPAC3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C7H7F3O2/c8-7(9,10)6-1-5(2-6,3-6)4(11)12/h1-3H2,(H,11,12)
InChIKeyCGISBZCYXGUFNK-UHFFFAOYSA-N
MW180.12 g/mol
LogP1.80
Rot. Bonds1

About 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 10631207) has the molecular formula C7H7F3O2 and a molecular weight of 180.12 g/mol. Its IUPAC name is 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID10631207
Molecular FormulaC7H7F3O2
Molecular Weight180.12 g/mol
Exact Mass180.04
IUPAC Name3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(C(F)(F)F)(C1)C2
InChIInChI=1S/C7H7F3O2/c8-7(9,10)6-1-5(2-6,3-6)4(11)12/h1-3H2,(H,11,12)
InChIKeyCGISBZCYXGUFNK-UHFFFAOYSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 10631207) is 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(C(F)(F)F)(C1)C2.
What is the InChIKey of 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is CGISBZCYXGUFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2/c8-7(9,10)6-1-5(2-6,3-6)4(11)12/h1-3H2,(H,11,12).
What are the key properties of 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 180.12 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 10631207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).