3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid

C13H12ClF3O2 — CID 117107864

IUPAC3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cc(Cl)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H12ClF3O2/c14-10-4-8(3-9(5-10)13(15,16)17)11(6-12(18)19)7-1-2-7/h3-5,7,11H,1-2,6H2,(H,18,19)
InChIKeyKVAKZIHDLUUJFM-UHFFFAOYSA-N
MW292.68 g/mol
LogP4.33
Rot. Bonds4

About 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid

3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid (PubChem CID 117107864) has the molecular formula C13H12ClF3O2 and a molecular weight of 292.68 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
PubChem CID117107864
Molecular FormulaC13H12ClF3O2
Molecular Weight292.68 g/mol
Exact Mass292.05
IUPAC Name3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cc(Cl)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H12ClF3O2/c14-10-4-8(3-9(5-10)13(15,16)17)11(6-12(18)19)7-1-2-7/h3-5,7,11H,1-2,6H2,(H,18,19)
InChIKeyKVAKZIHDLUUJFM-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid 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

(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915
1-chloro-3-(dicyclopropylmethyl)-5-(trifluoromethyl)benzene
CID 57065599
3-cyclopropyl-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117437908
3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid
CID 117490252
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
3-(3-chloro-5-ethyl-4-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117429853
3-cyclopropyl-3-[4-hydroxy-3-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117489469
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine;hydrochloride
CID 171215301
3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
CID 117107877
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 117457802
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid (CID 117107864) is 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid is O=C(O)CC(c1cc(Cl)cc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is KVAKZIHDLUUJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3O2/c14-10-4-8(3-9(5-10)13(15,16)17)11(6-12(18)19)7-1-2-7/h3-5,7,11H,1-2,6H2,(H,18,19).
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid?
3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 292.68 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117107864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).