3-cyclopropyl-5-(difluoromethyl)benzoic acid

C11H10F2O2 — CID 155586692

IUPAC3-cyclopropyl-5-(difluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)F)cc(C2CC2)c1
InChIInChI=1S/C11H10F2O2/c12-10(13)8-3-7(6-1-2-6)4-9(5-8)11(14)15/h3-6,10H,1-2H2,(H,14,15)
InChIKeyYWVOBJLCTZUUQW-UHFFFAOYSA-N
MW212.20 g/mol
LogP3.20
Rot. Bonds3

About 3-cyclopropyl-5-(difluoromethyl)benzoic acid

3-cyclopropyl-5-(difluoromethyl)benzoic acid (PubChem CID 155586692) has the molecular formula C11H10F2O2 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-cyclopropyl-5-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-cyclopropyl-5-(difluoromethyl)benzoic acid
PubChem CID155586692
Molecular FormulaC11H10F2O2
Molecular Weight212.20 g/mol
Exact Mass212.06
IUPAC Name3-cyclopropyl-5-(difluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)F)cc(C2CC2)c1
InChIInChI=1S/C11H10F2O2/c12-10(13)8-3-7(6-1-2-6)4-9(5-8)11(14)15/h3-6,10H,1-2H2,(H,14,15)
InChIKeyYWVOBJLCTZUUQW-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(difluoromethyl)benzoic acid?
The IUPAC name of 3-cyclopropyl-5-(difluoromethyl)benzoic acid (CID 155586692) is 3-cyclopropyl-5-(difluoromethyl)benzoic acid.
What is the SMILES notation for 3-cyclopropyl-5-(difluoromethyl)benzoic acid?
The canonical SMILES for 3-cyclopropyl-5-(difluoromethyl)benzoic acid is O=C(O)c1cc(C(F)F)cc(C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-5-(difluoromethyl)benzoic acid?
The InChIKey is YWVOBJLCTZUUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2/c12-10(13)8-3-7(6-1-2-6)4-9(5-8)11(14)15/h3-6,10H,1-2H2,(H,14,15).
What are the key properties of 3-cyclopropyl-5-(difluoromethyl)benzoic acid?
3-cyclopropyl-5-(difluoromethyl)benzoic acid has a molecular weight of 212.20 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(difluoromethyl)benzoic acid is sourced from PubChem (CID 155586692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).