4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid

C16H13F3O2 — CID 151091518

IUPAC4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2/c17-16(18,19)14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(20)21/h3-10H,1-2H2,(H,20,21)
InChIKeyMMFRTKDHZNAEDN-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.19
Rot. Bonds4

About 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid

4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid (PubChem CID 151091518) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
PubChem CID151091518
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H13F3O2/c17-16(18,19)14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(20)21/h3-10H,1-2H2,(H,20,21)
InChIKeyMMFRTKDHZNAEDN-UHFFFAOYSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid
CID 122033290
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 163536086
2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-imidazole-5-carboxylic acid
CID 18469019
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid (CID 151091518) is 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid?
The InChIKey is MMFRTKDHZNAEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c17-16(18,19)14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(20)21/h3-10H,1-2H2,(H,20,21).
What are the key properties of 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid?
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid has a molecular weight of 294.27 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid is sourced from PubChem (CID 151091518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).