3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid

C16H10F4O2 — CID 75177398

IUPAC3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(-c2ccc(F)cc2)ccc1C(F)(F)F
InChIInChI=1S/C16H10F4O2/c17-13-5-1-10(2-6-13)11-3-7-14(16(18,19)20)12(9-11)4-8-15(21)22/h1-9H,(H,21,22)
InChIKeyKTGCEPREUQBZDT-UHFFFAOYSA-N
MW310.25 g/mol
LogP4.61
Rot. Bonds3

About 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid

3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 75177398) has the molecular formula C16H10F4O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID75177398
Molecular FormulaC16H10F4O2
Molecular Weight310.25 g/mol
Exact Mass310.06
IUPAC Name3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(-c2ccc(F)cc2)ccc1C(F)(F)F
InChIInChI=1S/C16H10F4O2/c17-13-5-1-10(2-6-13)11-3-7-14(16(18,19)20)12(9-11)4-8-15(21)22/h1-9H,(H,21,22)
InChIKeyKTGCEPREUQBZDT-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 54.61
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-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313359
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 7019569
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
(E)-3-[5-fluoro-2-(4-fluorophenyl)phenyl]prop-2-enoic acid
CID 46312483
(E)-3-[5-(3,5-dichlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 134621691
3-(2-fluoro-5-pyridin-4-ylphenyl)prop-2-enoic acid
CID 75177447
2-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 46313392
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692
(E)-3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621939
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 75177398) is 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(-c2ccc(F)cc2)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is KTGCEPREUQBZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4O2/c17-13-5-1-10(2-6-13)11-3-7-14(16(18,19)20)12(9-11)4-8-15(21)22/h1-9H,(H,21,22).
What are the key properties of 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 310.25 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 75177398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).