4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline

C15H15F3N2S — CID 102924701

IUPAC4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
SMILESCc1cc(C)nc(SCc2ccc(N)cc2C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2S/c1-9-5-10(2)20-14(6-9)21-8-11-3-4-12(19)7-13(11)15(16,17)18/h3-7H,8,19H2,1-2H3
InChIKeyBFJQRJWCXZHVDE-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.59
Rot. Bonds3

About 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline

4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline (PubChem CID 102924701) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
PubChem CID102924701
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC Name4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
SMILESCc1cc(C)nc(SCc2ccc(N)cc2C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2S/c1-9-5-10(2)20-14(6-9)21-8-11-3-4-12(19)7-13(11)15(16,17)18/h3-7H,8,19H2,1-2H3
InChIKeyBFJQRJWCXZHVDE-UHFFFAOYSA-N
XLogP4.59
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenol
CID 102924761
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117556
2,6-dichloro-3-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]pyridine
CID 106994859
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
4-[(3-chlorophenyl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 81117774
1-(3-aminophenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanol
CID 102924753
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
CID 102924478
CID 147886806
CID 147886806
3-[[4-amino-2-(trifluoromethyl)phenyl]methylsulfanyl]propan-1-ol
CID 81117978
1-(3,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
CID 102926515
2-methyl-4-(trifluoromethyl)quinolin-7-amine
CID 58489039
[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
CID 90322878

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline (CID 102924701) is 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline is Cc1cc(C)nc(SCc2ccc(N)cc2C(F)(F)F)c1.
What is the InChIKey of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The InChIKey is BFJQRJWCXZHVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c1-9-5-10(2)20-14(6-9)21-8-11-3-4-12(19)7-13(11)15(16,17)18/h3-7H,8,19H2,1-2H3.
What are the key properties of 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline has a molecular weight of 312.36 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 102924701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).