(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid

C10H5F2NO2 — CID 43312521

IUPAC(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C10H5F2NO2/c11-8-1-2-9(12)6(4-8)3-7(5-13)10(14)15/h1-4H,(H,14,15)/b7-3+
InChIKeyMNHNYSAZXIBICQ-XVNBXDOJSA-N
MW209.15 g/mol
LogP1.96
Rot. Bonds2

About (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid

(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid (PubChem CID 43312521) has the molecular formula C10H5F2NO2 and a molecular weight of 209.15 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
PubChem CID43312521
Molecular FormulaC10H5F2NO2
Molecular Weight209.15 g/mol
Exact Mass209.03
IUPAC Name(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C10H5F2NO2/c11-8-1-2-9(12)6(4-8)3-7(5-13)10(14)15/h1-4H,(H,14,15)/b7-3+
InChIKeyMNHNYSAZXIBICQ-XVNBXDOJSA-N
XLogP1.96
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406
(Z)-2-cyano-3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 62124702
(E)-2-cyano-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoic acid
CID 87390668
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide
CID 51117477
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367
2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enoic acid
CID 71871341
2-cyano-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoic acid
CID 89405416
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7948177
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
(E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid
CID 67417367

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid (CID 43312521) is (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid is N#C/C(=C\c1cc(F)ccc1F)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid?
The InChIKey is MNHNYSAZXIBICQ-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H5F2NO2/c11-8-1-2-9(12)6(4-8)3-7(5-13)10(14)15/h1-4H,(H,14,15)/b7-3+.
What are the key properties of (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid?
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid has a molecular weight of 209.15 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 43312521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).