(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid

C13H8F2N2O2 — CID 116901718

IUPAC(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H8F2N2O2/c14-9-2-1-8(7-10(9)15)11-5-6-16-12(17-11)3-4-13(18)19/h1-7H,(H,18,19)/b4-3+
InChIKeyMOFINCUCVSOQLU-ONEGZZNKSA-N
MW262.22 g/mol
LogP2.52
Rot. Bonds3

About (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid

(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid (PubChem CID 116901718) has the molecular formula C13H8F2N2O2 and a molecular weight of 262.22 g/mol. Its IUPAC name is (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid
PubChem CID116901718
Molecular FormulaC13H8F2N2O2
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H8F2N2O2/c14-9-2-1-8(7-10(9)15)11-5-6-16-12(17-11)3-4-13(18)19/h1-7H,(H,18,19)/b4-3+
InChIKeyMOFINCUCVSOQLU-ONEGZZNKSA-N
XLogP2.52
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-methylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901699
(E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901703
(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
CID 116901696
2-bromo-4-(3,4-difluorophenyl)pyrimidine
CID 116904257
4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one
CID 116901657
ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
CID 116903632
2-amino-1-[4-(3,4-difluorophenyl)pyrimidin-2-yl]ethanol
CID 116902253
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-1-ol
CID 116903072
3-(2-fluoro-5-pyridin-4-ylphenyl)prop-2-enoic acid
CID 75177447
6-(3,4-difluorophenyl)-2-methylpyridine-3-carboxylic acid
CID 69038091
(E)-3-(6,8-difluoroisoquinolin-1-yl)prop-2-enoic acid
CID 82580125
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
CID 116900984

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid (CID 116901718) is (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1nccc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid?
The InChIKey is MOFINCUCVSOQLU-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H8F2N2O2/c14-9-2-1-8(7-10(9)15)11-5-6-16-12(17-11)3-4-13(18)19/h1-7H,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid?
(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid has a molecular weight of 262.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116901718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).