5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine

C16H13F6N3S — CID 177189407

IUPAC5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCN[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)F.N#Cc1cncc(S)c1
InChIInChI=1S/C10H9F6N.C6H4N2S/c1-17-8(10(14,15)16)6-2-4-7(5-3-6)9(11,12)13;7-2-5-1-6(9)4-8-3-5/h2-5,8,17H,1H3;1,3-4,9H/t8-;/m1./s1
InChIKeyPRRZGPGFBPKHNT-DDWIOCJRSA-N
MW393.36 g/mol
LogP4.77
Rot. Bonds2

About 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine

5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 177189407) has the molecular formula C16H13F6N3S and a molecular weight of 393.36 g/mol. Its IUPAC name is 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID177189407
Molecular FormulaC16H13F6N3S
Molecular Weight393.36 g/mol
Exact Mass393.07
IUPAC Name5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCN[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)F.N#Cc1cncc(S)c1
InChIInChI=1S/C10H9F6N.C6H4N2S/c1-17-8(10(14,15)16)6-2-4-7(5-3-6)9(11,12)13;7-2-5-1-6(9)4-8-3-5/h2-5,8,17H,1H3;1,3-4,9H/t8-;/m1./s1
InChIKeyPRRZGPGFBPKHNT-DDWIOCJRSA-N
XLogP4.77
TPSA48.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide
CID 177189328
5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189572
5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile
CID 177189362
5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189552
2,2,2-trifluoro-1-(5-fluoro-3-pyridinyl)-N-methylethanamine
CID 115805337
2-methoxy-N,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 79197895
5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899060
2,2,2-trifluoro-N-methyl-1-pyridin-3-ylethanamine
CID 55273393
2,2,2-trifluoro-1-(5-methoxy-3-pyridinyl)-N-methylethanamine
CID 105026191
N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 115852186
5-[[(1R)-1-(3,4-difluorophenyl)-2,2,2-trifluoroethyl]-methylamino]pyridine-3-carbonitrile
CID 177189506
5-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyridine-3-carbonitrile
CID 114563422

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 177189407) is 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine is CN[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)F.N#Cc1cncc(S)c1.
What is the InChIKey of 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is PRRZGPGFBPKHNT-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H9F6N.C6H4N2S/c1-17-8(10(14,15)16)6-2-4-7(5-3-6)9(11,12)13;7-2-5-1-6(9)4-8-3-5/h2-5,8,17H,1H3;1,3-4,9H/t8-;/m1./s1.
What are the key properties of 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 393.36 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 177189407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).