[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine

C12H14F3N3O — CID 103213116

IUPAC[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine
SMILESCn1c(COCC(F)(F)F)nc2ccc(CN)cc21
InChIInChI=1S/C12H14F3N3O/c1-18-10-4-8(5-16)2-3-9(10)17-11(18)6-19-7-12(13,14)15/h2-4H,5-7,16H2,1H3
InChIKeyAHTDNGDZUPWAHE-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.11
Rot. Bonds4

About [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine

[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine (PubChem CID 103213116) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine
PubChem CID103213116
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine
SMILESCn1c(COCC(F)(F)F)nc2ccc(CN)cc21
InChIInChI=1S/C12H14F3N3O/c1-18-10-4-8(5-16)2-3-9(10)17-11(18)6-19-7-12(13,14)15/h2-4H,5-7,16H2,1H3
InChIKeyAHTDNGDZUPWAHE-UHFFFAOYSA-N
XLogP2.11
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazole-5-carbonitrile
CID 103213093
[1-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]methanamine
CID 103213105
[6-(aminomethyl)-1-methylbenzimidazol-2-yl]methanol
CID 104713063
[2-(3,3-dimethylbutyl)-3-methylbenzimidazol-5-yl]methanamine
CID 114212936
[2-[(4-chlorophenyl)methyl]-3-methylbenzimidazol-5-yl]methanamine
CID 104713141
6-(aminomethyl)-1-methylbenzimidazol-2-amine
CID 84767207
[3-methyl-2-(2-pyridin-4-ylethyl)benzimidazol-5-yl]methanamine
CID 104712932
[1-methyl-2-[(2-methylpropan-2-yl)oxymethyl]benzimidazol-5-yl]methanamine
CID 112605673
[2-(cyclobutylmethyl)-3-methylbenzimidazol-5-yl]methanamine
CID 103167106
[2-[(3-bromophenyl)methyl]-3-methylbenzimidazol-5-yl]methanamine
CID 104713039
[2-[(3-ethoxycyclobutyl)methyl]-3-methylbenzimidazol-5-yl]methanamine
CID 103167107
[2-(3,4-difluorophenyl)-3-methylbenzimidazol-5-yl]methanamine
CID 104713201

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine?
The IUPAC name of [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine (CID 103213116) is [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine.
What is the SMILES notation for [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine?
The canonical SMILES for [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine is Cn1c(COCC(F)(F)F)nc2ccc(CN)cc21.
What is the InChIKey of [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine?
The InChIKey is AHTDNGDZUPWAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-18-10-4-8(5-16)2-3-9(10)17-11(18)6-19-7-12(13,14)15/h2-4H,5-7,16H2,1H3.
What are the key properties of [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine?
[3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine has a molecular weight of 273.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(2,2,2-trifluoroethoxymethyl)benzimidazol-5-yl]methanamine is sourced from PubChem (CID 103213116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).