N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine

C16H13F2N3O3 — CID 133410891

IUPACN-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine
SMILESFC(F)Oc1cc2c(cc1CNc1nc3ccccc3[nH]1)OCO2
InChIInChI=1S/C16H13F2N3O3/c17-15(18)24-12-6-14-13(22-8-23-14)5-9(12)7-19-16-20-10-3-1-2-4-11(10)21-16/h1-6,15H,7-8H2,(H2,19,20,21)
InChIKeyHARWPFVVUHNJLL-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.51
Rot. Bonds5

About N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine

N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine (PubChem CID 133410891) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine
PubChem CID133410891
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC NameN-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine
SMILESFC(F)Oc1cc2c(cc1CNc1nc3ccccc3[nH]1)OCO2
InChIInChI=1S/C16H13F2N3O3/c17-15(18)24-12-6-14-13(22-8-23-14)5-9(12)7-19-16-20-10-3-1-2-4-11(10)21-16/h1-6,15H,7-8H2,(H2,19,20,21)
InChIKeyHARWPFVVUHNJLL-UHFFFAOYSA-N
XLogP3.51
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1H-benzimidazol-2-amine
CID 133410892
N-[[2-(difluoromethyl)phenyl]methyl]-1H-benzimidazol-2-amine
CID 154703945
N-[(2-cyclobutyloxyphenyl)methyl]-1H-benzimidazol-2-amine
CID 133410366
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-2-methylpyridin-4-amine
CID 133493347
N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1H-benzimidazol-2-amine
CID 133410006
N-[(2,5-difluorophenyl)methyl]-1H-benzimidazol-2-amine
CID 63795518
N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1H-benzimidazol-2-amine
CID 133410920
N-[(2-morpholin-4-ylphenyl)methyl]-1H-benzimidazol-2-amine
CID 133409906
N-[[2-(methoxymethyl)phenyl]methyl]-1H-benzimidazol-2-amine
CID 60923540
N-[[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]methyl]-1H-benzimidazol-2-amine
CID 101271136
N-[(2,4-dimethylphenyl)methyl]-1H-benzimidazol-2-amine
CID 115143837
N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 122179126

Frequently Asked Questions

What is the IUPAC name of N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine (CID 133410891) is N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine is FC(F)Oc1cc2c(cc1CNc1nc3ccccc3[nH]1)OCO2.
What is the InChIKey of N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine?
The InChIKey is HARWPFVVUHNJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c17-15(18)24-12-6-14-13(22-8-23-14)5-9(12)7-19-16-20-10-3-1-2-4-11(10)21-16/h1-6,15H,7-8H2,(H2,19,20,21).
What are the key properties of N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine?
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine has a molecular weight of 333.29 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 133410891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).