[1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine

C13H16F3N3O — CID 103213105

IUPAC[1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine
SMILESCn1c(CCOCC(F)(F)F)nc2cc(CN)ccc21
InChIInChI=1S/C13H16F3N3O/c1-19-11-3-2-9(7-17)6-10(11)18-12(19)4-5-20-8-13(14,15)16/h2-3,6H,4-5,7-8,17H2,1H3
InChIKeyRAQOOONEUIOWKD-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.15
Rot. Bonds5

About [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine

[1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine (PubChem CID 103213105) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine
PubChem CID103213105
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name[1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine
SMILESCn1c(CCOCC(F)(F)F)nc2cc(CN)ccc21
InChIInChI=1S/C13H16F3N3O/c1-19-11-3-2-9(7-17)6-10(11)18-12(19)4-5-20-8-13(14,15)16/h2-3,6H,4-5,7-8,17H2,1H3
InChIKeyRAQOOONEUIOWKD-UHFFFAOYSA-N
XLogP2.15
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine
CID 103213116
[1-methyl-2-[(2-methylpropan-2-yl)oxymethyl]benzimidazol-5-yl]methanamine
CID 112605673
[2-[(dimethylamino)methyl]-1-methylbenzimidazol-5-yl]methanamine
CID 65037741
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 46310390
[2-(3,3-dimethylbutyl)-3-methylbenzimidazol-5-yl]methanamine
CID 114212936
[2-[(2-fluorophenyl)methyl]-1-methylbenzimidazol-5-yl]methanamine
CID 65038217
1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
CID 65035097
[1-methyl-2-(2-trimethylsilylethoxy)benzimidazol-5-yl]methanamine;hydrochloride
CID 175873605
[1-methyl-2-(thiophen-3-ylmethyl)benzimidazol-5-yl]methanamine
CID 65040340
[1-methyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanamine
CID 65040104
[2-(3,4-difluorophenyl)-1-methylbenzimidazol-5-yl]methanamine
CID 65038170
(5-fluoro-1-methylbenzimidazol-2-yl)methanamine
CID 50988488

Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine?
The IUPAC name of [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine (CID 103213105) is [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine.
What is the SMILES notation for [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine?
The canonical SMILES for [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine is Cn1c(CCOCC(F)(F)F)nc2cc(CN)ccc21.
What is the InChIKey of [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine?
The InChIKey is RAQOOONEUIOWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-19-11-3-2-9(7-17)6-10(11)18-12(19)4-5-20-8-13(14,15)16/h2-3,6H,4-5,7-8,17H2,1H3.
What are the key properties of [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine?
[1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine has a molecular weight of 287.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine is sourced from PubChem (CID 103213105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).