3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid

C10H5Cl2F3O2 — CID 57367550

IUPAC3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)C=C(c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O2/c11-7-2-1-5(3-8(7)12)6(4-9(16)17)10(13,14)15/h1-4H,(H,16,17)
InChIKeyIDIFAGFGSQTDEK-UHFFFAOYSA-N
MW285.05 g/mol
LogP4.02
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid

3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid (PubChem CID 57367550) has the molecular formula C10H5Cl2F3O2 and a molecular weight of 285.05 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid
PubChem CID57367550
Molecular FormulaC10H5Cl2F3O2
Molecular Weight285.05 g/mol
Exact Mass283.96
IUPAC Name3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid
SMILESO=C(O)C=C(c1ccc(Cl)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O2/c11-7-2-1-5(3-8(7)12)6(4-9(16)17)10(13,14)15/h1-4H,(H,16,17)
InChIKeyIDIFAGFGSQTDEK-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.05
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483
(E)-3-(4-tert-butylphenyl)-4,4,4-trifluorobut-2-enoic acid
CID 91927248
(E)-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
CID 6172511
1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 67427586
3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
CID 57110689
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoic acid
CID 141356807
(E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 82534659
5-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-1,2,3-trichlorobenzene
CID 118344758
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 68519172
(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid
CID 89389823
(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 87515012
(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 82093337

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid (CID 57367550) is 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid is O=C(O)C=C(c1ccc(Cl)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is IDIFAGFGSQTDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F3O2/c11-7-2-1-5(3-8(7)12)6(4-9(16)17)10(13,14)15/h1-4H,(H,16,17).
What are the key properties of 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid?
3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 285.05 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 57367550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).