2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline

C15H12F3N3S — CID 67570387

IUPAC2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline
SMILESCc1c(N)cccc1Sc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C15H12F3N3S/c1-8-10(19)3-2-4-13(8)22-14-20-11-6-5-9(15(16,17)18)7-12(11)21-14/h2-7H,19H2,1H3,(H,20,21)
InChIKeyHYJNWZGSLNGVCV-UHFFFAOYSA-N
MW323.34 g/mol
LogP4.62
Rot. Bonds2

About 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline

2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline (PubChem CID 67570387) has the molecular formula C15H12F3N3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline.

Molecular Properties

Compound Name2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline
PubChem CID67570387
Molecular FormulaC15H12F3N3S
Molecular Weight323.34 g/mol
Exact Mass323.07
IUPAC Name2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline
SMILESCc1c(N)cccc1Sc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C15H12F3N3S/c1-8-10(19)3-2-4-13(8)22-14-20-11-6-5-9(15(16,17)18)7-12(11)21-14/h2-7H,19H2,1H3,(H,20,21)
InChIKeyHYJNWZGSLNGVCV-UHFFFAOYSA-N
XLogP4.62
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline?
The IUPAC name of 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline (CID 67570387) is 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline.
What is the SMILES notation for 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline?
The canonical SMILES for 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline is Cc1c(N)cccc1Sc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline?
The InChIKey is HYJNWZGSLNGVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3S/c1-8-10(19)3-2-4-13(8)22-14-20-11-6-5-9(15(16,17)18)7-12(11)21-14/h2-7H,19H2,1H3,(H,20,21).
What are the key properties of 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline?
2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline has a molecular weight of 323.34 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline is sourced from PubChem (CID 67570387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).