3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid

C15H7F7O2 — CID 53228337

IUPAC3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H7F7O2/c16-12-2-1-7(6-11(12)15(20,21)22)8-3-9(13(23)24)5-10(4-8)14(17,18)19/h1-6H,(H,23,24)
InChIKeyHPNUBWDQSRYLMJ-UHFFFAOYSA-N
MW352.21 g/mol
LogP5.23
Rot. Bonds2

About 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid

3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 53228337) has the molecular formula C15H7F7O2 and a molecular weight of 352.21 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid
PubChem CID53228337
Molecular FormulaC15H7F7O2
Molecular Weight352.21 g/mol
Exact Mass352.03
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H7F7O2/c16-12-2-1-7(6-11(12)15(20,21)22)8-3-9(13(23)24)5-10(4-8)14(17,18)19/h1-6H,(H,23,24)
InChIKeyHPNUBWDQSRYLMJ-UHFFFAOYSA-N
XLogP5.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.21
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
3-[3-(hydroxymethyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 53225363
3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226384
3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 172652344
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228331
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
2-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224344
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
4-(3-chloro-5-fluorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333287
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
4-(4-bromophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 125457222

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid (CID 53228337) is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is HPNUBWDQSRYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F7O2/c16-12-2-1-7(6-11(12)15(20,21)22)8-3-9(13(23)24)5-10(4-8)14(17,18)19/h1-6H,(H,23,24).
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid?
3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 352.21 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 53228337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).