3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid

C16H10F6O2 — CID 87430681

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2/c1-8-2-3-9(14(23)24)6-13(8)10-4-11(15(17,18)19)7-12(5-10)16(20,21)22/h2-7H,1H3,(H,23,24)
InChIKeyFAKRJPBZKCIBDR-UHFFFAOYSA-N
MW348.24 g/mol
LogP5.40
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid

3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid (PubChem CID 87430681) has the molecular formula C16H10F6O2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid
PubChem CID87430681
Molecular FormulaC16H10F6O2
Molecular Weight348.24 g/mol
Exact Mass348.06
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6O2/c1-8-2-3-9(14(23)24)6-13(8)10-4-11(15(17,18)19)7-12(5-10)16(20,21)22/h2-7H,1H3,(H,23,24)
InChIKeyFAKRJPBZKCIBDR-UHFFFAOYSA-N
XLogP5.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-fluoro-5-methylphenyl)-4-methylbenzoic acid
CID 81476712
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
CID 136964683
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
4-(hydroxymethyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 167962152
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid (CID 87430681) is 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid?
The InChIKey is FAKRJPBZKCIBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O2/c1-8-2-3-9(14(23)24)6-13(8)10-4-11(15(17,18)19)7-12(5-10)16(20,21)22/h2-7H,1H3,(H,23,24).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid?
3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid has a molecular weight of 348.24 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-4-methylbenzoic acid is sourced from PubChem (CID 87430681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).