N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine

C12H14F3N3 — CID 81456799

IUPACN-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
SMILESCCNCCc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H14F3N3/c1-2-16-6-5-11-17-9-4-3-8(12(13,14)15)7-10(9)18-11/h3-4,7,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyJNHBHZJZQSWUTB-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.73
Rot. Bonds4

About N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine

N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine (PubChem CID 81456799) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
PubChem CID81456799
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC NameN-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine
SMILESCCNCCc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H14F3N3/c1-2-16-6-5-11-17-9-4-3-8(12(13,14)15)7-10(9)18-11/h3-4,7,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyJNHBHZJZQSWUTB-UHFFFAOYSA-N
XLogP2.73
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(6-fluoro-1H-benzimidazol-2-yl)ethanamine
CID 25218862
2-(ethoxymethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455926
3-ethyl-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pentan-1-amine
CID 81455685
2-(3-fluorophenyl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]ethanamine
CID 134084513
2-(2-cyclopentylethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456132
2-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)-N-ethylethanamine
CID 79630736
N-ethyl-3-(2-ethyl-3H-benzimidazol-5-yl)propan-1-amine
CID 98783912
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936
N-[2-(6-propan-2-yl-1H-benzimidazol-2-yl)ethyl]propan-1-amine
CID 82331830
2-(phenylsulfanylmethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81456026
N-[(6-tert-butyl-1H-benzimidazol-2-yl)methyl]-2-methylpropan-2-amine
CID 163425799
N-[2-(6-ethyl-1H-benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
CID 82337145

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine?
The IUPAC name of N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine (CID 81456799) is N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine is CCNCCc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine?
The InChIKey is JNHBHZJZQSWUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-2-16-6-5-11-17-9-4-3-8(12(13,14)15)7-10(9)18-11/h3-4,7,16H,2,5-6H2,1H3,(H,17,18).
What are the key properties of N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine?
N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine has a molecular weight of 257.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethanamine is sourced from PubChem (CID 81456799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).