2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile

C16H13FN4 — CID 63640512

IUPAC2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1-c1ccc(CN)cc1F
InChIInChI=1S/C16H13FN4/c17-12-9-11(10-19)5-6-14(12)21-15-4-2-1-3-13(15)20-16(21)7-8-18/h1-6,9H,7,10,19H2
InChIKeyXBLWKRYFWYMTTP-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.69
Rot. Bonds3

About 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile

2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile (PubChem CID 63640512) has the molecular formula C16H13FN4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile
PubChem CID63640512
Molecular FormulaC16H13FN4
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1-c1ccc(CN)cc1F
InChIInChI=1S/C16H13FN4/c17-12-9-11(10-19)5-6-14(12)21-15-4-2-1-3-13(15)20-16(21)7-8-18/h1-6,9H,7,10,19H2
InChIKeyXBLWKRYFWYMTTP-UHFFFAOYSA-N
XLogP2.69
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile (CID 63640512) is 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1-c1ccc(CN)cc1F.
What is the InChIKey of 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile?
The InChIKey is XBLWKRYFWYMTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4/c17-12-9-11(10-19)5-6-14(12)21-15-4-2-1-3-13(15)20-16(21)7-8-18/h1-6,9H,7,10,19H2.
What are the key properties of 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile?
2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile has a molecular weight of 280.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(aminomethyl)-2-fluorophenyl]benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 63640512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).