3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile

C13H10FN3 — CID 116901153

IUPAC3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile
SMILESN#CCCc1nccc(-c2cccc(F)c2)n1
InChIInChI=1S/C13H10FN3/c14-11-4-1-3-10(9-11)12-6-8-16-13(17-12)5-2-7-15/h1,3-4,6,8-9H,2,5H2
InChIKeyNDPXJPDEHAPNDW-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.74
Rot. Bonds3

About 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile

3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile (PubChem CID 116901153) has the molecular formula C13H10FN3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile
PubChem CID116901153
Molecular FormulaC13H10FN3
Molecular Weight227.24 g/mol
Exact Mass227.09
IUPAC Name3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile
SMILESN#CCCc1nccc(-c2cccc(F)c2)n1
InChIInChI=1S/C13H10FN3/c14-11-4-1-3-10(9-11)12-6-8-16-13(17-12)5-2-7-15/h1,3-4,6,8-9H,2,5H2
InChIKeyNDPXJPDEHAPNDW-UHFFFAOYSA-N
XLogP2.74
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-fluorophenyl)pyrimidin-2-yl]propanenitrile
CID 116901086
3-[4-(2,3-dihydro-1H-inden-5-yl)pyrimidin-2-yl]propanenitrile
CID 116901099
3-[4-(4-bromophenyl)pyrimidin-2-yl]propanenitrile
CID 116901088
3-[4-(4-methoxyphenyl)pyrimidin-2-yl]propanenitrile
CID 116901089
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
CID 116900984
2-[2-fluoro-3-(3-fluorophenyl)-4-pyridinyl]acetonitrile
CID 131870263
4-(3-fluorophenyl)pyrimidine-2-carbaldehyde
CID 116900284
3-pyrimidin-2-ylpropanenitrile
CID 116998348
2-amino-2-[4-(3-fluorophenyl)pyrimidin-2-yl]ethanol
CID 116902199
[1-[4-(3-fluorophenyl)pyrimidin-2-yl]cyclopropyl]methanol
CID 116902504
2-[4-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]-N-methylethanamine
CID 116897750
2,6-bis(3-fluorophenyl)pyridine-3-carbonitrile
CID 46313536

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile?
The IUPAC name of 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile (CID 116901153) is 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile?
The canonical SMILES for 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile is N#CCCc1nccc(-c2cccc(F)c2)n1.
What is the InChIKey of 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile?
The InChIKey is NDPXJPDEHAPNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3/c14-11-4-1-3-10(9-11)12-6-8-16-13(17-12)5-2-7-15/h1,3-4,6,8-9H,2,5H2.
What are the key properties of 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile?
3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile has a molecular weight of 227.24 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)pyrimidin-2-yl]propanenitrile is sourced from PubChem (CID 116901153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).