3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline

C15H15F3N2S — CID 62577310

IUPAC3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline
SMILESCc1cccc(NCCSc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C15H15F3N2S/c1-11-3-2-4-13(9-11)19-7-8-21-14-6-5-12(10-20-14)15(16,17)18/h2-6,9-10,19H,7-8H2,1H3
InChIKeyJLNXLVXWTQCNAQ-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.61
Rot. Bonds5

About 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline

3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline (PubChem CID 62577310) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline
PubChem CID62577310
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC Name3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline
SMILESCc1cccc(NCCSc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C15H15F3N2S/c1-11-3-2-4-13(9-11)19-7-8-21-14-6-5-12(10-20-14)15(16,17)18/h2-6,9-10,19H,7-8H2,1H3
InChIKeyJLNXLVXWTQCNAQ-UHFFFAOYSA-N
XLogP4.61
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802334
2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine
CID 55092132
N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
CID 62576697
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]ethanesulfonamide
CID 56785090
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexanamine
CID 62577316
2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639178
3-bromo-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62580146
2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 65253161
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
CID 14347987
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]acetamide
CID 46473778
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine
CID 62579002
3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline
CID 62576801

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline?
The IUPAC name of 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline (CID 62577310) is 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline.
What is the SMILES notation for 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline?
The canonical SMILES for 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline is Cc1cccc(NCCSc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline?
The InChIKey is JLNXLVXWTQCNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c1-11-3-2-4-13(9-11)19-7-8-21-14-6-5-12(10-20-14)15(16,17)18/h2-6,9-10,19H,7-8H2,1H3.
What are the key properties of 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline?
3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline has a molecular weight of 312.36 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]aniline is sourced from PubChem (CID 62577310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).