2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine

C17H16FN3O2 — CID 94749003

IUPAC2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine
SMILESNCCn1c(-c2ccccc2F)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C17H16FN3O2/c18-12-4-2-1-3-11(12)17-20-13-9-15-16(23-8-7-22-15)10-14(13)21(17)6-5-19/h1-4,9-10H,5-8,19H2
InChIKeyIKBSKWDFNSHQPW-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.57
Rot. Bonds3

About 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine

2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine (PubChem CID 94749003) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine
PubChem CID94749003
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine
SMILESNCCn1c(-c2ccccc2F)nc2cc3c(cc21)OCCO3
InChIInChI=1S/C17H16FN3O2/c18-12-4-2-1-3-11(12)17-20-13-9-15-16(23-8-7-22-15)10-14(13)21(17)6-5-19/h1-4,9-10H,5-8,19H2
InChIKeyIKBSKWDFNSHQPW-UHFFFAOYSA-N
XLogP2.57
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propan-1-ol
CID 82149624
2-(2-pyridin-3-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanamine
CID 82145913
3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile
CID 94748994
2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine
CID 94750264
2-(2-cyclohexyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanamine
CID 82145885
2-(2-butyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)ethanamine
CID 82145826
4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile
CID 94757427
2-(2-phenyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetic acid
CID 94748982
3-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748670
3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide
CID 82149821
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propan-1-amine
CID 82145837
2-(2-fluorophenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040443

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine?
The IUPAC name of 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine (CID 94749003) is 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine?
The canonical SMILES for 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine is NCCn1c(-c2ccccc2F)nc2cc3c(cc21)OCCO3.
What is the InChIKey of 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine?
The InChIKey is IKBSKWDFNSHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c18-12-4-2-1-3-11(12)17-20-13-9-15-16(23-8-7-22-15)10-14(13)21(17)6-5-19/h1-4,9-10H,5-8,19H2.
What are the key properties of 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine?
2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine has a molecular weight of 313.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine is sourced from PubChem (CID 94749003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).