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

C16H12F3N3O2 — CID 82564457

IUPACN-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
SMILESFC(F)(F)c1ccc(CNc2nc3cc4c(cc3[nH]2)OCO4)cc1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)10-3-1-9(2-4-10)7-20-15-21-11-5-13-14(24-8-23-13)6-12(11)22-15/h1-6H,7-8H2,(H2,20,21,22)
InChIKeyUVQCXSJWLILGJE-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.92
Rot. Bonds3

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

N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine (PubChem CID 82564457) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
PubChem CID82564457
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC NameN-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
SMILESFC(F)(F)c1ccc(CNc2nc3cc4c(cc3[nH]2)OCO4)cc1
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)10-3-1-9(2-4-10)7-20-15-21-11-5-13-14(24-8-23-13)6-12(11)22-15/h1-6H,7-8H2,(H2,20,21,22)
InChIKeyUVQCXSJWLILGJE-UHFFFAOYSA-N
XLogP3.92
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82564465
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
N-cyclopropyl-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562780
6-amino-2-(1,3-benzodioxol-5-ylmethylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
CID 136862317
N-[(2-methylsulfonylphenyl)methyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-amine
CID 82564503
4-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-6-one
CID 135484464
N-(3,5-dichlorophenyl)-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562767
N-[(4-fluorophenyl)methyl]-6-methyl-1H-benzimidazol-2-amine
CID 110376658
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 1096543
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112951395
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine
CID 133410891

Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
The IUPAC name of N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine (CID 82564457) is N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine.
What is the SMILES notation for N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
The canonical SMILES for N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine is FC(F)(F)c1ccc(CNc2nc3cc4c(cc3[nH]2)OCO4)cc1.
What is the InChIKey of N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
The InChIKey is UVQCXSJWLILGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)10-3-1-9(2-4-10)7-20-15-21-11-5-13-14(24-8-23-13)6-12(11)22-15/h1-6H,7-8H2,(H2,20,21,22).
What are the key properties of N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine?
N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine has a molecular weight of 335.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)phenyl]methyl]-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine is sourced from PubChem (CID 82564457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).