1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C11H8F4O2 — CID 117112349

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C11H8F4O2/c12-6-1-2-7(8(5-6)11(13,14)15)10(3-4-10)9(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyCXCZYTWLAQNBSN-UHFFFAOYSA-N
MW248.17 g/mol
LogP2.96
Rot. Bonds2

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117112349) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117112349
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C11H8F4O2/c12-6-1-2-7(8(5-6)11(13,14)15)10(3-4-10)9(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKeyCXCZYTWLAQNBSN-UHFFFAOYSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 117112349) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CXCZYTWLAQNBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O2/c12-6-1-2-7(8(5-6)11(13,14)15)10(3-4-10)9(16)17/h1-2,5H,3-4H2,(H,16,17).
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 248.17 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117112349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).