2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile

C13H11FN2 — CID 150587654

IUPAC2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(C2=NCC=CC2)c(F)c1
InChIInChI=1S/C13H11FN2/c14-12-9-10(6-7-15)4-5-11(12)13-3-1-2-8-16-13/h1-2,4-5,9H,3,6,8H2
InChIKeyIPEPKVPGXAEKQI-UHFFFAOYSA-N
MW214.24 g/mol
LogP2.64
Rot. Bonds2

About 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile

2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile (PubChem CID 150587654) has the molecular formula C13H11FN2 and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile
PubChem CID150587654
Molecular FormulaC13H11FN2
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Name2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(C2=NCC=CC2)c(F)c1
InChIInChI=1S/C13H11FN2/c14-12-9-10(6-7-15)4-5-11(12)13-3-1-2-8-16-13/h1-2,4-5,9H,3,6,8H2
InChIKeyIPEPKVPGXAEKQI-UHFFFAOYSA-N
XLogP2.64
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile?
The IUPAC name of 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile (CID 150587654) is 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile is N#CCc1ccc(C2=NCC=CC2)c(F)c1.
What is the InChIKey of 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile?
The InChIKey is IPEPKVPGXAEKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2/c14-12-9-10(6-7-15)4-5-11(12)13-3-1-2-8-16-13/h1-2,4-5,9H,3,6,8H2.
What are the key properties of 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile?
2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile has a molecular weight of 214.24 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dihydropyridin-6-yl)-3-fluorophenyl]acetonitrile is sourced from PubChem (CID 150587654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).