1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine

C13H14F3N3S — CID 107298298

IUPAC1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C(F)(F)F)n2CC1CCSC1
InChIInChI=1S/C13H14F3N3S/c14-13(15,16)12-18-10-5-9(17)1-2-11(10)19(12)6-8-3-4-20-7-8/h1-2,5,8H,3-4,6-7,17H2
InChIKeyKQIOMFYHWQURLL-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.39
Rot. Bonds2

About 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine

1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine (PubChem CID 107298298) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine.

Molecular Properties

Compound Name1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine
PubChem CID107298298
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C(F)(F)F)n2CC1CCSC1
InChIInChI=1S/C13H14F3N3S/c14-13(15,16)12-18-10-5-9(17)1-2-11(10)19(12)6-8-3-4-20-7-8/h1-2,5,8H,3-4,6-7,17H2
InChIKeyKQIOMFYHWQURLL-UHFFFAOYSA-N
XLogP3.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.39
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-cyclopropyl-1-(thiolan-3-ylmethyl)benzimidazol-5-amine
CID 107298291
2-tert-butyl-1-(cyclopentylmethyl)benzimidazol-5-amine
CID 62506214
1-(3-fluoropropyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 114267054
4-[5-amino-2-(trifluoromethyl)benzimidazol-1-yl]butan-2-ol
CID 64912559
2-tert-butyl-1-(thiolan-3-yl)benzimidazol-5-amine
CID 103064824
2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
CID 106432377
1-pentyl-2-(trifluoromethyl)benzimidazol-5-amine
CID 55079980
1-(1,3-thiazol-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 63824827
5-chloro-1-(thian-4-ylmethyl)benzimidazol-2-amine
CID 113487879
1-[2-(1,3-thiazol-2-yl)ethyl]-2-(trifluoromethyl)benzimidazol-5-amine
CID 63239906
1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 62507699
1-(1-methylpiperidin-3-yl)-2-(trifluoromethyl)benzimidazol-5-amine
CID 62506569

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine?
The IUPAC name of 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine (CID 107298298) is 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine.
What is the SMILES notation for 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine?
The canonical SMILES for 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine is Nc1ccc2c(c1)nc(C(F)(F)F)n2CC1CCSC1.
What is the InChIKey of 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine?
The InChIKey is KQIOMFYHWQURLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c14-13(15,16)12-18-10-5-9(17)1-2-11(10)19(12)6-8-3-4-20-7-8/h1-2,5,8H,3-4,6-7,17H2.
What are the key properties of 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine?
1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine has a molecular weight of 301.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine is sourced from PubChem (CID 107298298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).