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

C16H10F4O2 — CID 46313359

IUPAC(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H10F4O2/c17-13-6-3-10(4-7-13)12-2-1-11(5-8-15(21)22)14(9-12)16(18,19)20/h1-9H,(H,21,22)/b8-5+
InChIKeyBGRIWSYINSGLAU-VMPITWQZSA-N
MW310.25 g/mol
LogP4.61
Rot. Bonds3

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

(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 46313359) has the molecular formula C16H10F4O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID46313359
Molecular FormulaC16H10F4O2
Molecular Weight310.25 g/mol
Exact Mass310.06
IUPAC Name(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(F)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H10F4O2/c17-13-6-3-10(4-7-13)12-2-1-11(5-8-15(21)22)14(9-12)16(18,19)20/h1-9H,(H,21,22)/b8-5+
InChIKeyBGRIWSYINSGLAU-VMPITWQZSA-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

3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177398
(E)-3-[5-fluoro-2-(4-fluorophenyl)phenyl]prop-2-enoic acid
CID 46312483
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621939
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
(E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622161
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 46313359) is (E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(F)cc2)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is BGRIWSYINSGLAU-VMPITWQZSA-N. The full InChI is InChI=1S/C16H10F4O2/c17-13-6-3-10(4-7-13)12-2-1-11(5-8-15(21)22)14(9-12)16(18,19)20/h1-9H,(H,21,22)/b8-5+.
What are the key properties of (E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(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 (E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 46313359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).