2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine

C16H13F2N3O2 — CID 94750264

IUPAC2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine
SMILESNCCn1c(-c2ccc3c(c2)OCO3)nc2cc(F)c(F)cc21
InChIInChI=1S/C16H13F2N3O2/c17-10-6-12-13(7-11(10)18)21(4-3-19)16(20-12)9-1-2-14-15(5-9)23-8-22-14/h1-2,5-7H,3-4,8,19H2
InChIKeyPHCOZCWOKZWYGL-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.67
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine

2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine (PubChem CID 94750264) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine
PubChem CID94750264
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine
SMILESNCCn1c(-c2ccc3c(c2)OCO3)nc2cc(F)c(F)cc21
InChIInChI=1S/C16H13F2N3O2/c17-10-6-12-13(7-11(10)18)21(4-3-19)16(20-12)9-1-2-14-15(5-9)23-8-22-14/h1-2,5-7H,3-4,8,19H2
InChIKeyPHCOZCWOKZWYGL-UHFFFAOYSA-N
XLogP2.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,4-dimethylphenyl)-5,6-difluorobenzimidazol-1-yl]ethanamine
CID 82146233
3-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748670
4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline
CID 82146344
3-[2-(1,3-benzodioxol-5-yl)benzimidazol-1-yl]propan-1-ol
CID 82149522
5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline
CID 94750354
3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile
CID 94748714
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]ethanamine
CID 102443349
3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propan-1-amine
CID 82146184
2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine
CID 94749003
4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile
CID 82150504
2-(2-pyridin-3-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanamine
CID 82145913
2-(1,3-benzodioxol-5-yl)-5-fluoro-1-(1-propylpiperidin-4-yl)benzimidazole
CID 118757886

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine (CID 94750264) is 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine is NCCn1c(-c2ccc3c(c2)OCO3)nc2cc(F)c(F)cc21.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine?
The InChIKey is PHCOZCWOKZWYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c17-10-6-12-13(7-11(10)18)21(4-3-19)16(20-12)9-1-2-14-15(5-9)23-8-22-14/h1-2,5-7H,3-4,8,19H2.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine?
2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine has a molecular weight of 317.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine is sourced from PubChem (CID 94750264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).