2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile

C16H19FN4 — CID 155315311

IUPAC2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile
SMILESCC1CCC(C(N)c2nc3c(F)c(C#N)ccc3[nH]2)CC1
InChIInChI=1S/C16H19FN4/c1-9-2-4-10(5-3-9)14(19)16-20-12-7-6-11(8-18)13(17)15(12)21-16/h6-7,9-10,14H,2-5,19H2,1H3,(H,20,21)
InChIKeyTUOYUQFQAJEMBF-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.40
Rot. Bonds2

About 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile

2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile (PubChem CID 155315311) has the molecular formula C16H19FN4 and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile
PubChem CID155315311
Molecular FormulaC16H19FN4
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Name2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile
SMILESCC1CCC(C(N)c2nc3c(F)c(C#N)ccc3[nH]2)CC1
InChIInChI=1S/C16H19FN4/c1-9-2-4-10(5-3-9)14(19)16-20-12-7-6-11(8-18)13(17)15(12)21-16/h6-7,9-10,14H,2-5,19H2,1H3,(H,20,21)
InChIKeyTUOYUQFQAJEMBF-UHFFFAOYSA-N
XLogP3.40
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile (CID 155315311) is 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile is CC1CCC(C(N)c2nc3c(F)c(C#N)ccc3[nH]2)CC1.
What is the InChIKey of 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile?
The InChIKey is TUOYUQFQAJEMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4/c1-9-2-4-10(5-3-9)14(19)16-20-12-7-6-11(8-18)13(17)15(12)21-16/h6-7,9-10,14H,2-5,19H2,1H3,(H,20,21).
What are the key properties of 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile?
2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile has a molecular weight of 286.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 155315311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).