6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile

C13H12FN3O — CID 123389336

IUPAC6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2nc(C3CCCCO3)[nH]c2cc1F
InChIInChI=1S/C13H12FN3O/c14-9-6-11-10(5-8(9)7-15)16-13(17-11)12-3-1-2-4-18-12/h5-6,12H,1-4H2,(H,16,17)
InChIKeySUNQFZPHGHYNTR-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.82
Rot. Bonds1

About 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile

6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile (PubChem CID 123389336) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile
PubChem CID123389336
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1cc2nc(C3CCCCO3)[nH]c2cc1F
InChIInChI=1S/C13H12FN3O/c14-9-6-11-10(5-8(9)7-15)16-13(17-11)12-3-1-2-4-18-12/h5-6,12H,1-4H2,(H,16,17)
InChIKeySUNQFZPHGHYNTR-UHFFFAOYSA-N
XLogP2.82
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxolan-2-yl)-3H-benzimidazole-5-carbonitrile
CID 79004157
5,6-dimethoxy-2-(oxan-2-yl)-1H-benzimidazole
CID 62214074
2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43168748
4-methyl-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile
CID 123952783
6-chloro-1H-imidazo[4,5-c]pyridine-4-carbonitrile;6-chloro-2-(oxan-2-yl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 159402120
6-bromo-4-methyl-2-(oxan-2-yl)-1H-benzimidazole
CID 104574556
2,4-difluoro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 47826091
2-(oxan-2-yl)-1H-benzimidazol-4-amine
CID 63694577
[6-chloro-2-(oxan-2-yl)-1H-benzimidazol-4-yl]methanamine
CID 123795026
1-[4-chloro-2-(oxan-2-yl)-1H-benzimidazol-5-yl]-N-methylmethanamine
CID 123516619
2-fluoro-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 126787950
2-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 64814538

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile (CID 123389336) is 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile is N#Cc1cc2nc(C3CCCCO3)[nH]c2cc1F.
What is the InChIKey of 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile?
The InChIKey is SUNQFZPHGHYNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c14-9-6-11-10(5-8(9)7-15)16-13(17-11)12-3-1-2-4-18-12/h5-6,12H,1-4H2,(H,16,17).
What are the key properties of 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile?
6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile has a molecular weight of 245.26 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(oxan-2-yl)-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 123389336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).