2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine

C11H9F6N3S — CID 106432377

IUPAC2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C(F)(F)F)n2CCSC(F)(F)F
InChIInChI=1S/C11H9F6N3S/c12-10(13,14)9-19-7-5-6(18)1-2-8(7)20(9)3-4-21-11(15,16)17/h1-2,5H,3-4,18H2
InChIKeyDNXMZEVNDZGUFV-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.89
Rot. Bonds3

About 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine

2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine (PubChem CID 106432377) has the molecular formula C11H9F6N3S and a molecular weight of 329.27 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine.

Molecular Properties

Compound Name2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
PubChem CID106432377
Molecular FormulaC11H9F6N3S
Molecular Weight329.27 g/mol
Exact Mass329.04
IUPAC Name2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C(F)(F)F)n2CCSC(F)(F)F
InChIInChI=1S/C11H9F6N3S/c12-10(13,14)9-19-7-5-6(18)1-2-8(7)20(9)3-4-21-11(15,16)17/h1-2,5H,3-4,18H2
InChIKeyDNXMZEVNDZGUFV-UHFFFAOYSA-N
XLogP3.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
CID 114188217
1-(3-fluoropropyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 114267054
1-pentyl-2-(trifluoromethyl)benzimidazol-5-amine
CID 55079980
4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol
CID 64912559
5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-2-amine
CID 106431753
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-(trifluoromethyl)benzimidazol-5-amine
CID 62640262
1-[2-(1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)benzimidazol-5-amine
CID 63239906
2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine
CID 63957853
1-(1,3-thiazol-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 63824827
2-(5-amino-2-tert-butylbenzimidazol-1-yl)ethanol
CID 62493612
1-(3-methylpentan-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 106329553
6-chloro-5-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-2-amine
CID 106431752

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine?
The IUPAC name of 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine (CID 106432377) is 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine.
What is the SMILES notation for 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine?
The canonical SMILES for 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine is Nc1ccc2c(c1)nc(C(F)(F)F)n2CCSC(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine?
The InChIKey is DNXMZEVNDZGUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N3S/c12-10(13,14)9-19-7-5-6(18)1-2-8(7)20(9)3-4-21-11(15,16)17/h1-2,5H,3-4,18H2.
What are the key properties of 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine?
2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine has a molecular weight of 329.27 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine is sourced from PubChem (CID 106432377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).