[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine

C15H18F3N3O — CID 171534781

IUPAC[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine
SMILESCCn1c(C(N)C2CCOC2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H18F3N3O/c1-2-21-12-4-3-10(15(16,17)18)7-11(12)20-14(21)13(19)9-5-6-22-8-9/h3-4,7,9,13H,2,5-6,8,19H2,1H3
InChIKeyQUXFISGURHAAJI-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.11
Rot. Bonds3

About [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine

[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine (PubChem CID 171534781) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine
PubChem CID171534781
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine
SMILESCCn1c(C(N)C2CCOC2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H18F3N3O/c1-2-21-12-4-3-10(15(16,17)18)7-11(12)20-14(21)13(19)9-5-6-22-8-9/h3-4,7,9,13H,2,5-6,8,19H2,1H3
InChIKeyQUXFISGURHAAJI-UHFFFAOYSA-N
XLogP3.11
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-1-ethylbenzimidazol-2-yl)-cyclohexylmethanamine
CID 61015427
1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 59177162
N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]oxolane-3-carboxamide
CID 118778674
1-[1-(2-methylpropyl)-5-(trifluoromethyl)benzimidazol-2-yl]ethanol
CID 46310827
2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole
CID 178002732
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]butan-1-amine
CID 81456011
2-butan-2-yl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310677
cyclohexyl-(1-ethyl-6-fluorobenzimidazol-2-yl)methanamine
CID 62377258
2-methoxy-1-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 81455058
3-amino-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 81456809
1-[2-propan-2-yl-5-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 46308238
tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate
CID 171608016

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine?
The IUPAC name of [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine (CID 171534781) is [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine.
What is the SMILES notation for [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine?
The canonical SMILES for [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine is CCn1c(C(N)C2CCOC2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine?
The InChIKey is QUXFISGURHAAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c1-2-21-12-4-3-10(15(16,17)18)7-11(12)20-14(21)13(19)9-5-6-22-8-9/h3-4,7,9,13H,2,5-6,8,19H2,1H3.
What are the key properties of [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine?
[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine has a molecular weight of 313.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-(oxolan-3-yl)methanamine is sourced from PubChem (CID 171534781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).