2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine

C10H10F3N3S — CID 64566971

IUPAC2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SCCC(F)(F)F)[nH]c2c1
InChIInChI=1S/C10H10F3N3S/c11-10(12,13)3-4-17-9-15-7-2-1-6(14)5-8(7)16-9/h1-2,5H,3-4,14H2,(H,15,16)
InChIKeyKYXQLQNMDLMRQG-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.19
Rot. Bonds3

About 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine

2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine (PubChem CID 64566971) has the molecular formula C10H10F3N3S and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
PubChem CID64566971
Molecular FormulaC10H10F3N3S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(SCCC(F)(F)F)[nH]c2c1
InChIInChI=1S/C10H10F3N3S/c11-10(12,13)3-4-17-9-15-7-2-1-6(14)5-8(7)16-9/h1-2,5H,3-4,14H2,(H,15,16)
InChIKeyKYXQLQNMDLMRQG-UHFFFAOYSA-N
XLogP3.19
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 143294190
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 115979978
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 61357884
4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine
CID 84614974
1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 115979938
2-(azetidin-3-ylsulfanyl)-3H-benzimidazol-5-amine
CID 112645841
2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine
CID 102820465
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine (CID 64566971) is 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine is Nc1ccc2nc(SCCC(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine?
The InChIKey is KYXQLQNMDLMRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3S/c11-10(12,13)3-4-17-9-15-7-2-1-6(14)5-8(7)16-9/h1-2,5H,3-4,14H2,(H,15,16).
What are the key properties of 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine?
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine has a molecular weight of 261.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 64566971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).