3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid

C14H8ClF3O2 — CID 79018068

IUPAC3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C14H8ClF3O2/c15-12-7-9(13(19)20)3-6-11(12)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H,19,20)
InChIKeyZKZPCGJOEOOKKJ-UHFFFAOYSA-N
MW300.66 g/mol
LogP4.72
Rot. Bonds2

About 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid

3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 79018068) has the molecular formula C14H8ClF3O2 and a molecular weight of 300.66 g/mol. Its IUPAC name is 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID79018068
Molecular FormulaC14H8ClF3O2
Molecular Weight300.66 g/mol
Exact Mass300.02
IUPAC Name3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIInChI=1S/C14H8ClF3O2/c15-12-7-9(13(19)20)3-6-11(12)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H,19,20)
InChIKeyZKZPCGJOEOOKKJ-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]benzoic acid
CID 143502040
2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466
4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
3-chloro-4-(3,5-dichlorophenyl)benzoic acid
CID 114879100
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089
2-chloro-4-(chloromethyl)-1-[4-(trifluoromethyl)phenyl]benzene
CID 134619724
3-chloro-4-(6-hydroxynaphthalen-2-yl)benzoic acid
CID 57379048
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426
3-chloro-4-[5-(trifluoromethyl)thiophen-2-yl]benzoic acid
CID 167878132
3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid
CID 81308236
2-chloro-5-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 53223969

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid (CID 79018068) is 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is ZKZPCGJOEOOKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3O2/c15-12-7-9(13(19)20)3-6-11(12)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H,19,20).
What are the key properties of 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid?
3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 300.66 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 79018068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).