4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid

C16H7F9O2 — CID 176657557

IUPAC4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C16H7F9O2/c17-14(18,19)10-6-5-9(7-1-3-8(4-2-7)13(26)27)11(15(20,21)22)12(10)16(23,24)25/h1-6H,(H,26,27)
InChIKeyHYHZXSNEOCMHEX-UHFFFAOYSA-N
MW402.21 g/mol
LogP6.11
Rot. Bonds2

About 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid

4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid (PubChem CID 176657557) has the molecular formula C16H7F9O2 and a molecular weight of 402.21 g/mol. Its IUPAC name is 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid
PubChem CID176657557
Molecular FormulaC16H7F9O2
Molecular Weight402.21 g/mol
Exact Mass402.03
IUPAC Name4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C16H7F9O2/c17-14(18,19)10-6-5-9(7-1-3-8(4-2-7)13(26)27)11(15(20,21)22)12(10)16(23,24)25/h1-6H,(H,26,27)
InChIKeyHYHZXSNEOCMHEX-UHFFFAOYSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.21
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid
CID 87400968
4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
CID 135326305
4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid
CID 112745569
4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid
CID 69217251
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
terephthalic acid
CID 160582437
1-[4-phenyl-3-(trifluoromethyl)phenyl]ethanone
CID 118411799
3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 79018068
2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid
CID 67541759
4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethyl)benzoic acid
CID 67974824
6-ethyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119018149
4-(4-bromo-2-fluorophenyl)benzoic acid
CID 54325449

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid (CID 176657557) is 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is HYHZXSNEOCMHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F9O2/c17-14(18,19)10-6-5-9(7-1-3-8(4-2-7)13(26)27)11(15(20,21)22)12(10)16(23,24)25/h1-6H,(H,26,27).
What are the key properties of 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid?
4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 402.21 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 176657557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).