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

C16H10F4O2 — CID 134622161

IUPAC(E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F4O2/c17-13-5-6-14(11(9-13)4-7-15(21)22)10-2-1-3-12(8-10)16(18,19)20/h1-9H,(H,21,22)/b7-4+
InChIKeyLKTMVOYSPYTOMY-QPJJXVBHSA-N
MW310.25 g/mol
LogP4.61
Rot. Bonds3

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

(E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 134622161) has the molecular formula C16H10F4O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID134622161
Molecular FormulaC16H10F4O2
Molecular Weight310.25 g/mol
Exact Mass310.06
IUPAC Name(E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F4O2/c17-13-5-6-14(11(9-13)4-7-15(21)22)10-2-1-3-12(8-10)16(18,19)20/h1-9H,(H,21,22)/b7-4+
InChIKeyLKTMVOYSPYTOMY-QPJJXVBHSA-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-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313346
(E)-3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621939
(E)-3-[5-fluoro-2-(4-fluorophenyl)phenyl]prop-2-enoic acid
CID 46312483
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
3-(5-fluoro-2-pyridin-4-ylphenyl)prop-2-enoic acid
CID 75177433
(Z)-3-[2-(2,3-difluorophenyl)-5-fluorophenyl]prop-2-enoic acid
CID 134627735
(E)-2-methyl-3-[2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 170873485
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177421
(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313359
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 88879453

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid (CID 134622161) is (E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is LKTMVOYSPYTOMY-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H10F4O2/c17-13-5-6-14(11(9-13)4-7-15(21)22)10-2-1-3-12(8-10)16(18,19)20/h1-9H,(H,21,22)/b7-4+.
What are the key properties of (E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]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-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 134622161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).