4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one

C14H12F2N2O — CID 116901657

IUPAC4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one
SMILESCC(=O)CCc1nccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H12F2N2O/c1-9(19)2-5-14-17-7-6-13(18-14)10-3-4-11(15)12(16)8-10/h3-4,6-8H,2,5H2,1H3
InChIKeyQQILQPJFOWWBSI-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.94
Rot. Bonds4

About 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one

4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one (PubChem CID 116901657) has the molecular formula C14H12F2N2O and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one
PubChem CID116901657
Molecular FormulaC14H12F2N2O
Molecular Weight262.26 g/mol
Exact Mass262.09
IUPAC Name4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one
SMILESCC(=O)CCc1nccc(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H12F2N2O/c1-9(19)2-5-14-17-7-6-13(18-14)10-3-4-11(15)12(16)8-10/h3-4,6-8H,2,5H2,1H3
InChIKeyQQILQPJFOWWBSI-UHFFFAOYSA-N
XLogP2.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
CID 116900984
1-[4-(4-fluorophenyl)pyrimidin-2-yl]propan-2-one
CID 116901555
2-(2-chloroethyl)-4-(4-fluoro-3-methylphenyl)pyrimidine
CID 116899332
ethyl 4-(3,4-difluorophenyl)pyrimidine-2-carboxylate
CID 116903632
2-[4-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]-N-methylethanamine
CID 116897750
2-[4-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethanethiol
CID 116900458
methyl 3-[4-(4-methylphenyl)pyrimidin-2-yl]propanoate
CID 116901312
2-bromo-4-(3,4-difluorophenyl)pyrimidine
CID 116904257
(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901718
4-(4-cyclobutylpyrimidin-2-yl)butan-2-one
CID 116901689
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-1-ol
CID 116903072
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]ethanol
CID 116899537

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one?
The IUPAC name of 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one (CID 116901657) is 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one is CC(=O)CCc1nccc(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one?
The InChIKey is QQILQPJFOWWBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O/c1-9(19)2-5-14-17-7-6-13(18-14)10-3-4-11(15)12(16)8-10/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one?
4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one has a molecular weight of 262.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)pyrimidin-2-yl]butan-2-one is sourced from PubChem (CID 116901657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).