3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid

C16H11F3O2 — CID 75177421

IUPAC3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)14-9-11(6-7-15(20)21)8-13(10-14)12-4-2-1-3-5-12/h1-10H,(H,20,21)
InChIKeyCMYQSQHGSLAYIQ-UHFFFAOYSA-N
MW292.26 g/mol
LogP4.47
Rot. Bonds3

About 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid

3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 75177421) has the molecular formula C16H11F3O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID75177421
Molecular FormulaC16H11F3O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Name3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3O2/c17-16(18,19)14-9-11(6-7-15(20)21)8-13(10-14)12-4-2-1-3-5-12/h1-10H,(H,20,21)
InChIKeyCMYQSQHGSLAYIQ-UHFFFAOYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622238
(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 16768784
(E)-3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621939
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
(E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622161
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579

Frequently Asked Questions

What is the IUPAC name of 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 75177421) is 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(-c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is CMYQSQHGSLAYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2/c17-16(18,19)14-9-11(6-7-15(20)21)8-13(10-14)12-4-2-1-3-5-12/h1-10H,(H,20,21).
What are the key properties of 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 292.26 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 75177421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).