5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile

C15H9F6N3S — CID 168899110

IUPAC5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cncc(SNC(c2ccccc2C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H9F6N3S/c16-14(17,18)12-4-2-1-3-11(12)13(15(19,20)21)24-25-10-5-9(6-22)7-23-8-10/h1-5,7-8,13,24H
InChIKeyWLEWQPUDTQIIQI-UHFFFAOYSA-N
MW377.31 g/mol
LogP4.87
Rot. Bonds4

About 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile

5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile (PubChem CID 168899110) has the molecular formula C15H9F6N3S and a molecular weight of 377.31 g/mol. Its IUPAC name is 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
PubChem CID168899110
Molecular FormulaC15H9F6N3S
Molecular Weight377.31 g/mol
Exact Mass377.04
IUPAC Name5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
SMILESN#Cc1cncc(SNC(c2ccccc2C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C15H9F6N3S/c16-14(17,18)12-4-2-1-3-11(12)13(15(19,20)21)24-25-10-5-9(6-22)7-23-8-10/h1-5,7-8,13,24H
InChIKeyWLEWQPUDTQIIQI-UHFFFAOYSA-N
XLogP4.87
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189572
5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899060
ethane;2,2,2-trifluoro-1-(4-fluorophenyl)-N-[[5-(oxetan-3-yl)-3-pyridinyl]sulfanyl]ethanamine
CID 168899178
5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189552
(5-cyano-3-pyridinyl) thiohypochlorite;ethane
CID 177189379
5-sulfanylpyridine-3-carbonitrile;(1R)-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189407
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
N,2,2-trimethyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 62802487
N-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]ethanesulfonamide
CID 75518583
(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)-N-pyrimidin-5-ylsulfanylethanamine
CID 168898703
4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile
CID 66618713
3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 138496672

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile (CID 168899110) is 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile is N#Cc1cncc(SNC(c2ccccc2C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?
The InChIKey is WLEWQPUDTQIIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3S/c16-14(17,18)12-4-2-1-3-11(12)13(15(19,20)21)24-25-10-5-9(6-22)7-23-8-10/h1-5,7-8,13,24H.
What are the key properties of 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile?
5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile has a molecular weight of 377.31 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 168899110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).