4-(3,4,5-trifluorophenyl)but-3-enoic acid

C10H7F3O2 — CID 170483384

IUPAC4-(3,4,5-trifluorophenyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3O2/c11-7-4-6(2-1-3-9(14)15)5-8(12)10(7)13/h1-2,4-5H,3H2,(H,14,15)
InChIKeyXGEYXYPPFRSKRT-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.59
Rot. Bonds3

About 4-(3,4,5-trifluorophenyl)but-3-enoic acid

4-(3,4,5-trifluorophenyl)but-3-enoic acid (PubChem CID 170483384) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 4-(3,4,5-trifluorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3,4,5-trifluorophenyl)but-3-enoic acid
PubChem CID170483384
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name4-(3,4,5-trifluorophenyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3O2/c11-7-4-6(2-1-3-9(14)15)5-8(12)10(7)13/h1-2,4-5H,3H2,(H,14,15)
InChIKeyXGEYXYPPFRSKRT-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,4,5-trifluorophenyl)prop-2-en-1-ol
CID 79334205
4-(2,4,6-trifluorophenyl)but-3-enoic acid
CID 170483376
4-(6-cyano-5-fluoro-3-pyridinyl)but-3-enoic acid
CID 170483507
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
4-(2,3,4-trifluorophenyl)but-3-enoic acid
CID 170483379
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid
CID 170484611
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484042
4-[2-(trifluoromethyl)-4-pyridinyl]but-3-enoic acid
CID 170483926
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
2,6-difluoro-4-(4-oxobut-1-enyl)benzoic acid
CID 170482401
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trifluorophenyl)but-3-enoic acid?
The IUPAC name of 4-(3,4,5-trifluorophenyl)but-3-enoic acid (CID 170483384) is 4-(3,4,5-trifluorophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3,4,5-trifluorophenyl)but-3-enoic acid?
The canonical SMILES for 4-(3,4,5-trifluorophenyl)but-3-enoic acid is O=C(O)CC=Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-(3,4,5-trifluorophenyl)but-3-enoic acid?
The InChIKey is XGEYXYPPFRSKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-7-4-6(2-1-3-9(14)15)5-8(12)10(7)13/h1-2,4-5H,3H2,(H,14,15).
What are the key properties of 4-(3,4,5-trifluorophenyl)but-3-enoic acid?
4-(3,4,5-trifluorophenyl)but-3-enoic acid has a molecular weight of 216.16 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trifluorophenyl)but-3-enoic acid is sourced from PubChem (CID 170483384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).