4-(2,3,4-trifluorophenyl)but-3-enoic acid

C10H7F3O2 — CID 170483379

IUPAC4-(2,3,4-trifluorophenyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C10H7F3O2/c11-7-5-4-6(9(12)10(7)13)2-1-3-8(14)15/h1-2,4-5H,3H2,(H,14,15)
InChIKeyNMBLBABXGMBEFZ-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.59
Rot. Bonds3

About 4-(2,3,4-trifluorophenyl)but-3-enoic acid

4-(2,3,4-trifluorophenyl)but-3-enoic acid (PubChem CID 170483379) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 4-(2,3,4-trifluorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2,3,4-trifluorophenyl)but-3-enoic acid
PubChem CID170483379
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name4-(2,3,4-trifluorophenyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C10H7F3O2/c11-7-5-4-6(9(12)10(7)13)2-1-3-8(14)15/h1-2,4-5H,3H2,(H,14,15)
InChIKeyNMBLBABXGMBEFZ-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

4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
CID 170483621
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
CID 170483799
4-(3,4,5-trifluorophenyl)but-3-enoic acid
CID 170483384
4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
4-(2,4-dihydroxyphenyl)but-3-enoic acid
CID 170483156
4-[2-fluoro-4-(methoxymethoxy)phenyl]but-3-enoic acid
CID 170484049
3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
CID 169457760
3-(2,3,4-trifluorophenyl)prop-2-enal
CID 73413418
4-(2,4,6-trifluorophenyl)but-3-enoic acid
CID 170483376

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4-trifluorophenyl)but-3-enoic acid?
The IUPAC name of 4-(2,3,4-trifluorophenyl)but-3-enoic acid (CID 170483379) is 4-(2,3,4-trifluorophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(2,3,4-trifluorophenyl)but-3-enoic acid?
The canonical SMILES for 4-(2,3,4-trifluorophenyl)but-3-enoic acid is O=C(O)CC=Cc1ccc(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4-trifluorophenyl)but-3-enoic acid?
The InChIKey is NMBLBABXGMBEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-7-5-4-6(9(12)10(7)13)2-1-3-8(14)15/h1-2,4-5H,3H2,(H,14,15).
What are the key properties of 4-(2,3,4-trifluorophenyl)but-3-enoic acid?
4-(2,3,4-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-(2,3,4-trifluorophenyl)but-3-enoic acid is sourced from PubChem (CID 170483379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).