N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine

C15H11BrFN3O2 — CID 82564465

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
SMILESFc1ccc(CNc2nc3cc4c(cc3[nH]2)OCO4)cc1Br
InChIInChI=1S/C15H11BrFN3O2/c16-9-3-8(1-2-10(9)17)6-18-15-19-11-4-13-14(22-7-21-13)5-12(11)20-15/h1-5H,6-7H2,(H2,18,19,20)
InChIKeyNYFIJMCPVZUBSU-UHFFFAOYSA-N
MW364.17 g/mol
LogP3.81
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine

N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine (PubChem CID 82564465) has the molecular formula C15H11BrFN3O2 and a molecular weight of 364.17 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
PubChem CID82564465
Molecular FormulaC15H11BrFN3O2
Molecular Weight364.17 g/mol
Exact Mass363.00
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
SMILESFc1ccc(CNc2nc3cc4c(cc3[nH]2)OCO4)cc1Br
InChIInChI=1S/C15H11BrFN3O2/c16-9-3-8(1-2-10(9)17)6-18-15-19-11-4-13-14(22-7-21-13)5-12(11)20-15/h1-5H,6-7H2,(H2,18,19,20)
InChIKeyNYFIJMCPVZUBSU-UHFFFAOYSA-N
XLogP3.81
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82564457
N-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
CID 82564500
N-[(3-fluorophenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
CID 82564480
6-amino-2-(1,3-benzodioxol-5-ylmethylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
CID 136862317
N-propyl-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82564426
N-[(3,4-difluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine
CID 82564527
N-cyclopropyl-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562780
N-[(3,4-difluorophenyl)methyl]-6-methyl-1H-benzimidazol-2-amine
CID 82564325
N-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine
CID 82564535
6-chloro-N-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-amine
CID 82562708
N-(3,5-dichlorophenyl)-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562767
N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
CID 82564503

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine (CID 82564465) is N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine is Fc1ccc(CNc2nc3cc4c(cc3[nH]2)OCO4)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
The InChIKey is NYFIJMCPVZUBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O2/c16-9-3-8(1-2-10(9)17)6-18-15-19-11-4-13-14(22-7-21-13)5-12(11)20-15/h1-5H,6-7H2,(H2,18,19,20).
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine has a molecular weight of 364.17 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine is sourced from PubChem (CID 82564465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).