4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid

C11H8F4O2 — CID 170484034

IUPAC4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F4O2/c12-9-5-4-7(2-1-3-10(16)17)6-8(9)11(13,14)15/h1-2,4-6H,3H2,(H,16,17)
InChIKeyXJDSUMMZMWHOEH-UHFFFAOYSA-N
MW248.17 g/mol
LogP3.33
Rot. Bonds3

About 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid

4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid (PubChem CID 170484034) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
PubChem CID170484034
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F4O2/c12-9-5-4-7(2-1-3-10(16)17)6-8(9)11(13,14)15/h1-2,4-6H,3H2,(H,16,17)
InChIKeyXJDSUMMZMWHOEH-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 57478964
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800175
4-(4-bromobut-1-enyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 170497926
4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enamide
CID 170798409
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170490954
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
1-fluoro-4-prop-1-enyl-2-(trifluoromethyl)benzene
CID 173058439
4-(3,4,5-trifluorophenyl)but-3-enoic acid
CID 170483384
4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid
CID 170483926
methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
CID 170501385

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid (CID 170484034) is 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid is O=C(O)CC=Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid?
The InChIKey is XJDSUMMZMWHOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O2/c12-9-5-4-7(2-1-3-10(16)17)6-8(9)11(13,14)15/h1-2,4-6H,3H2,(H,16,17).
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid?
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid has a molecular weight of 248.17 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid is sourced from PubChem (CID 170484034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).