2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline

C14H13F3N2S — CID 115982023

IUPAC2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1cccnc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H13F3N2S/c1-9-3-2-6-19-12(9)8-20-13-5-4-10(7-11(13)18)14(15,16)17/h2-7H,8,18H2,1H3
InChIKeyPUDPGEVQCTWAMA-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.28
Rot. Bonds3

About 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline

2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline (PubChem CID 115982023) has the molecular formula C14H13F3N2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
PubChem CID115982023
Molecular FormulaC14H13F3N2S
Molecular Weight298.33 g/mol
Exact Mass298.08
IUPAC Name2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
SMILESCc1cccnc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H13F3N2S/c1-9-3-2-6-19-12(9)8-20-13-5-4-10(7-11(13)18)14(15,16)17/h2-7H,8,18H2,1H3
InChIKeyPUDPGEVQCTWAMA-UHFFFAOYSA-N
XLogP4.28
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.28
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

2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 55108394
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 112650543
2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline
CID 60890511
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 79255181
2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline
CID 74860130
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
4-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]pyridine-2-carbonitrile
CID 63881365
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
2-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 66154718
2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134932
2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 106994699

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline (CID 115982023) is 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline is Cc1cccnc1CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
The InChIKey is PUDPGEVQCTWAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2S/c1-9-3-2-6-19-12(9)8-20-13-5-4-10(7-11(13)18)14(15,16)17/h2-7H,8,18H2,1H3.
What are the key properties of 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline?
2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline has a molecular weight of 298.33 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 115982023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).