2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile

C12H7ClFN3 — CID 116833289

IUPAC2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile
SMILESN#CC(c1ccc(F)c(Cl)c1)c1ccncn1
InChIInChI=1S/C12H7ClFN3/c13-10-5-8(1-2-11(10)14)9(6-15)12-3-4-16-7-17-12/h1-5,7,9H
InChIKeyOTAXISVWCLMLSN-UHFFFAOYSA-N
MW247.66 g/mol
LogP2.92
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile

2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile (PubChem CID 116833289) has the molecular formula C12H7ClFN3 and a molecular weight of 247.66 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile
PubChem CID116833289
Molecular FormulaC12H7ClFN3
Molecular Weight247.66 g/mol
Exact Mass247.03
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile
SMILESN#CC(c1ccc(F)c(Cl)c1)c1ccncn1
InChIInChI=1S/C12H7ClFN3/c13-10-5-8(1-2-11(10)14)9(6-15)12-3-4-16-7-17-12/h1-5,7,9H
InChIKeyOTAXISVWCLMLSN-UHFFFAOYSA-N
XLogP2.92
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylethanamine
CID 116833688
2-pyrimidin-4-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile
CID 116833250
2-[4-(2-methylpropyl)phenyl]-2-pyrimidin-4-ylacetonitrile
CID 116833253
2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833292
2-(3,4-dichlorophenyl)-2-pyridazin-3-ylacetonitrile
CID 12887947
2-(3,4-difluorophenyl)-2-pyridazin-3-ylacetonitrile
CID 116833163
(4-fluoro-3-methylphenyl)-pyrimidin-4-ylmethanamine
CID 63989151
3-(3-chloro-4-fluorophenyl)butanenitrile
CID 83637580
2-(4-methoxy-2,5-dimethylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833262
(2S)-2-(4-chlorophenyl)-2-(4-fluorophenyl)acetonitrile
CID 129390473
2-(4-chloro-3-fluorophenyl)-1-pyrimidin-4-ylethanol
CID 107883575
4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine
CID 82879487

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile (CID 116833289) is 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile is N#CC(c1ccc(F)c(Cl)c1)c1ccncn1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile?
The InChIKey is OTAXISVWCLMLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3/c13-10-5-8(1-2-11(10)14)9(6-15)12-3-4-16-7-17-12/h1-5,7,9H.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile?
2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile has a molecular weight of 247.66 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-pyrimidin-4-ylacetonitrile is sourced from PubChem (CID 116833289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).