4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine

C12H14F3N3S — CID 84614974

IUPAC4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine
SMILESNCCCCSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)8-3-4-9-10(7-8)18-11(17-9)19-6-2-1-5-16/h3-4,7H,1-2,5-6,16H2,(H,17,18)
InChIKeyIRXQSJCYIMISCL-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.41
Rot. Bonds5

About 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine

4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine (PubChem CID 84614974) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine.

Molecular Properties

Compound Name4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine
PubChem CID84614974
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine
SMILESNCCCCSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H14F3N3S/c13-12(14,15)8-3-4-9-10(7-8)18-11(17-9)19-6-2-1-5-16/h3-4,7H,1-2,5-6,16H2,(H,17,18)
InChIKeyIRXQSJCYIMISCL-UHFFFAOYSA-N
XLogP3.41
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]propan-2-amine
CID 84617046
2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide
CID 84614990
2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
CID 2798753
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one
CID 75426662
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936
2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 67916028
2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136923310
2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline
CID 67570387

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine?
The IUPAC name of 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine (CID 84614974) is 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine.
What is the SMILES notation for 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine?
The canonical SMILES for 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine is NCCCCSc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine?
The InChIKey is IRXQSJCYIMISCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3S/c13-12(14,15)8-3-4-9-10(7-8)18-11(17-9)19-6-2-1-5-16/h3-4,7H,1-2,5-6,16H2,(H,17,18).
What are the key properties of 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine?
4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine has a molecular weight of 289.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine is sourced from PubChem (CID 84614974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).