(Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid

C10H7F3O2 — CID 131424472

IUPAC(Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid
SMILESC/C(=C(/F)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H7F3O2/c1-5(9(13)10(14)15)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,14,15)/b9-5-
InChIKeyIIEHTPDAMSCBJN-UITAMQMPSA-N
MW216.16 g/mol
LogP2.75
Rot. Bonds2

About (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid

(Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid (PubChem CID 131424472) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid
PubChem CID131424472
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name(Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid
SMILESC/C(=C(/F)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H7F3O2/c1-5(9(13)10(14)15)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,14,15)/b9-5-
InChIKeyIIEHTPDAMSCBJN-UITAMQMPSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.75
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

3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid
CID 79729081
2-fluoro-3-(4-fluorophenyl)but-2-enoic acid
CID 79729079
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
3,4-difluorobenzenecarboperoxoic acid
CID 171800921
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
2-(3,4-difluorophenyl)-2-oxo-N-propan-2-ylacetamide
CID 82115211
2-(3,4-difluorophenyl)-2-oxoacetaldehyde
CID 2782290
(3,4-difluorophenyl)-(3,4-dimethylphenyl)methanone
CID 583629
N-[4-[acetyl(methyl)amino]phenyl]-3,4-difluoro-N-methylbenzamide
CID 113094861
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
3,4-difluoro-N-(3-oxobutan-2-yl)benzamide
CID 64996859

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid?
The IUPAC name of (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid (CID 131424472) is (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid.
What is the SMILES notation for (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid?
The canonical SMILES for (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid is C/C(=C(/F)C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid?
The InChIKey is IIEHTPDAMSCBJN-UITAMQMPSA-N. The full InChI is InChI=1S/C10H7F3O2/c1-5(9(13)10(14)15)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,14,15)/b9-5-.
What are the key properties of (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid?
(Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid has a molecular weight of 216.16 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid is sourced from PubChem (CID 131424472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).