4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine

C13H16FN3O — CID 55013966

IUPAC4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2c(F)cccc2n1CC1CCCCO1
InChIInChI=1S/C13H16FN3O/c14-10-5-3-6-11-12(10)16-13(15)17(11)8-9-4-1-2-7-18-9/h3,5-6,9H,1-2,4,7-8H2,(H2,15,16)
InChIKeyVZTUNHVKPKHCKC-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.33
Rot. Bonds2

About 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine

4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine (PubChem CID 55013966) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine
PubChem CID55013966
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine
SMILESNc1nc2c(F)cccc2n1CC1CCCCO1
InChIInChI=1S/C13H16FN3O/c14-10-5-3-6-11-12(10)16-13(15)17(11)8-9-4-1-2-7-18-9/h3,5-6,9H,1-2,4,7-8H2,(H2,15,16)
InChIKeyVZTUNHVKPKHCKC-UHFFFAOYSA-N
XLogP2.33
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Emedastine
CID 3219
2-(Difluoromethyl)-1-(4,6-di-4-morpholinyl-1,3,5-triazin-2-yl)-1H-benzimidazole
CID 11647372
1-ethyl-1H-1,3-benzodiazol-2-amine
CID 595193
Ethanol, 1-(1-methyl-2-benzimidazolyl)-
CID 97831
2-(2-Methyl-1H-benzimidazol-1-yl)ethan-1-ol
CID 761926
1-propyl-1H-1,3-benzodiazol-2-amine
CID 799602
1-(2-Dimethylamino-ethyl)-1H-benzoimidazol-2-ylamine
CID 745066
1H-Benzimidazole-1-acetic acid, 2-methyl-, ethyl ester
CID 761836
2-Morpholin-4-ylmethyl-1H-benzoimidazole
CID 825322
2-(2-Chloro-benzoimidazol-1-yl)-ethanol
CID 1089243
1-(2-(diethylamino)ethyl)-1H-1,3-benzodiazol-2-amine
CID 559474
2-((1-methyl-1H-1,3-benzodiazol-2-yl)amino)ethan-1-ol
CID 2772787

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine (CID 55013966) is 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine is Nc1nc2c(F)cccc2n1CC1CCCCO1.
What is the InChIKey of 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine?
The InChIKey is VZTUNHVKPKHCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c14-10-5-3-6-11-12(10)16-13(15)17(11)8-9-4-1-2-7-18-9/h3,5-6,9H,1-2,4,7-8H2,(H2,15,16).
What are the key properties of 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine?
4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine has a molecular weight of 249.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(oxan-2-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 55013966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).