2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile

C12H10FN3O — CID 114012520

IUPAC2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(Cn2ccnc2CO)ccc1F
InChIInChI=1S/C12H10FN3O/c13-11-2-1-9(5-10(11)6-14)7-16-4-3-15-12(16)8-17/h1-5,17H,7-8H2
InChIKeyRWDDOPCRDHMGEL-UHFFFAOYSA-N
MW231.23 g/mol
LogP1.43
Rot. Bonds3

About 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile

2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile (PubChem CID 114012520) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
PubChem CID114012520
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(Cn2ccnc2CO)ccc1F
InChIInChI=1S/C12H10FN3O/c13-11-2-1-9(5-10(11)6-14)7-16-4-3-15-12(16)8-17/h1-5,17H,7-8H2
InChIKeyRWDDOPCRDHMGEL-UHFFFAOYSA-N
XLogP1.43
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile (CID 114012520) is 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile is N#Cc1cc(Cn2ccnc2CO)ccc1F.
What is the InChIKey of 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile?
The InChIKey is RWDDOPCRDHMGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c13-11-2-1-9(5-10(11)6-14)7-16-4-3-15-12(16)8-17/h1-5,17H,7-8H2.
What are the key properties of 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile?
2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile has a molecular weight of 231.23 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(hydroxymethyl)imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 114012520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).