3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide

C13H15F3N4O — CID 106098518

IUPAC3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(C(F)(F)F)nc2cc(N)ccc21
InChIInChI=1S/C13H15F3N4O/c1-12(2,6-10(18)21)20-9-4-3-7(17)5-8(9)19-11(20)13(14,15)16/h3-5H,6,17H2,1-2H3,(H2,18,21)
InChIKeyGDXMLJACFRYCRL-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.25
Rot. Bonds3

About 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide

3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide (PubChem CID 106098518) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide
PubChem CID106098518
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(C(F)(F)F)nc2cc(N)ccc21
InChIInChI=1S/C13H15F3N4O/c1-12(2,6-10(18)21)20-9-4-3-7(17)5-8(9)19-11(20)13(14,15)16/h3-5H,6,17H2,1-2H3,(H2,18,21)
InChIKeyGDXMLJACFRYCRL-UHFFFAOYSA-N
XLogP2.25
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-amino-2-tert-butylbenzimidazol-1-yl)-3-methylbutanamide
CID 106098514
1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 106329553
4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol
CID 64912559
1-pentyl-2-(trifluoromethyl)benzimidazol-5-amine
CID 55079980
3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097630
2-(5-amino-2-tert-butylbenzimidazol-1-yl)ethanol
CID 62493612
1-(3-fluoropropyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 114267054
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097692
2-(5-amino-2-tert-butylbenzimidazol-1-yl)-N-propylacetamide
CID 62507372
2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
CID 106432377
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-(trifluoromethyl)benzimidazol-5-amine
CID 62640262
2-(5-amino-2-tert-butylbenzimidazol-1-yl)-N,N-dimethylpropanamide
CID 62493100

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide?
The IUPAC name of 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide (CID 106098518) is 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide?
The canonical SMILES for 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide is CC(C)(CC(N)=O)n1c(C(F)(F)F)nc2cc(N)ccc21.
What is the InChIKey of 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide?
The InChIKey is GDXMLJACFRYCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-12(2,6-10(18)21)20-9-4-3-7(17)5-8(9)19-11(20)13(14,15)16/h3-5H,6,17H2,1-2H3,(H2,18,21).
What are the key properties of 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide?
3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide has a molecular weight of 300.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 106098518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).