(E)-3-(2,4-difluorophenyl)prop-2-enoic acid

C9H6F2O2 — CID 5374945

IUPAC(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)cc1F
InChIInChI=1S/C9H6F2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKeyPQDXPFJQTKGTFP-DUXPYHPUSA-N
MW184.14 g/mol
LogP2.06
Rot. Bonds2

About (E)-3-(2,4-difluorophenyl)prop-2-enoic acid

(E)-3-(2,4-difluorophenyl)prop-2-enoic acid (PubChem CID 5374945) has the molecular formula C9H6F2O2 and a molecular weight of 184.14 g/mol. Its IUPAC name is (E)-3-(2,4-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
PubChem CID5374945
Molecular FormulaC9H6F2O2
Molecular Weight184.14 g/mol
Exact Mass184.03
IUPAC Name(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)cc1F
InChIInChI=1S/C9H6F2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKeyPQDXPFJQTKGTFP-DUXPYHPUSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.14
LogP ≤ 52.06
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

(2E,4E)-5-(2,4-difluorophenyl)penta-2,4-dienoic acid
CID 116865813
1,5-bis(2,4-difluorophenyl)penta-1,4-dien-3-one
CID 68697765
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407
3-(2-amino-4-fluorophenyl)prop-2-enoic acid
CID 169460317
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
3-(2-carbamoyl-5-fluorophenyl)prop-2-enoic acid
CID 169460732
(E)-3-[5-fluoro-2-(4-fluorophenyl)phenyl]prop-2-enoic acid
CID 46312483
3-[2-fluoro-4-(2-fluorophenyl)phenyl]prop-2-enoic acid
CID 75177363
(E)-3-(4-fluoro-2-propylphenyl)prop-2-enoic acid
CID 66856961

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,4-difluorophenyl)prop-2-enoic acid (CID 5374945) is (E)-3-(2,4-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-difluorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(F)cc1F.
What is the InChIKey of (E)-3-(2,4-difluorophenyl)prop-2-enoic acid?
The InChIKey is PQDXPFJQTKGTFP-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H6F2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(2,4-difluorophenyl)prop-2-enoic acid?
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid has a molecular weight of 184.14 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 5374945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).