2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile

C14H14FN3 — CID 113350342

IUPAC2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile
SMILESCCCc1nccn1Cc1cccc(C#N)c1F
InChIInChI=1S/C14H14FN3/c1-2-4-13-17-7-8-18(13)10-12-6-3-5-11(9-16)14(12)15/h3,5-8H,2,4,10H2,1H3
InChIKeyBPQMWVGKFHZNCC-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.89
Rot. Bonds4

About 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile

2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile (PubChem CID 113350342) has the molecular formula C14H14FN3 and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile
PubChem CID113350342
Molecular FormulaC14H14FN3
Molecular Weight243.29 g/mol
Exact Mass243.12
IUPAC Name2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile
SMILESCCCc1nccn1Cc1cccc(C#N)c1F
InChIInChI=1S/C14H14FN3/c1-2-4-13-17-7-8-18(13)10-12-6-3-5-11(9-16)14(12)15/h3,5-8H,2,4,10H2,1H3
InChIKeyBPQMWVGKFHZNCC-UHFFFAOYSA-N
XLogP2.89
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile (CID 113350342) is 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile is CCCc1nccn1Cc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile?
The InChIKey is BPQMWVGKFHZNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-2-4-13-17-7-8-18(13)10-12-6-3-5-11(9-16)14(12)15/h3,5-8H,2,4,10H2,1H3.
What are the key properties of 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile?
2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile has a molecular weight of 243.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2-propylimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 113350342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).