2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine

C15H11F7N2S — CID 177189290

IUPAC2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCN(Sc1cncc(F)c1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C15H11F7N2S/c1-24(25-12-6-11(16)7-23-8-12)13(15(20,21)22)9-2-4-10(5-3-9)14(17,18)19/h2-8,13H,1H3
InChIKeyZVNSMEBDJPPSIP-UHFFFAOYSA-N
MW384.32 g/mol
LogP5.48
Rot. Bonds4

About 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine

2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 177189290) has the molecular formula C15H11F7N2S and a molecular weight of 384.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID177189290
Molecular FormulaC15H11F7N2S
Molecular Weight384.32 g/mol
Exact Mass384.05
IUPAC Name2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCN(Sc1cncc(F)c1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C15H11F7N2S/c1-24(25-12-6-11(16)7-23-8-12)13(15(20,21)22)9-2-4-10(5-3-9)14(17,18)19/h2-8,13H,1H3
InChIKeyZVNSMEBDJPPSIP-UHFFFAOYSA-N
XLogP5.48
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[methyl-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 168899060
1-(4-chlorophenyl)-N-ethyl-2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]ethanamine
CID 177189570
ethane;2,2,2-trifluoro-N-methyl-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylsulfanyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 177189585
5-[ethyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189572
N-(3-chloroimidazo[1,2-a]pyridin-6-yl)sulfanyl-2,2,2-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 168899022
4-[methyl-[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]sulfanylbenzene-1,2-diol
CID 168898554
5-[ethyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfanylpyridine-3-carbonitrile
CID 177189552
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-imidazo[1,2-a]pyridin-7-ylsulfanyl-N-methylethanamine
CID 168899219
3-fluoro-5-(trifluoromethylsulfanyl)pyridine
CID 123172915
1-(5-fluoro-3-pyridinyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 115804514
5-cyano-N-methyl-N-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfinamide
CID 177189328
2,2,2-trifluoro-N,N-dimethyl-1-pyridin-4-ylethanamine
CID 116914393

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 177189290) is 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine is CN(Sc1cncc(F)c1)C(c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ZVNSMEBDJPPSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F7N2S/c1-24(25-12-6-11(16)7-23-8-12)13(15(20,21)22)9-2-4-10(5-3-9)14(17,18)19/h2-8,13H,1H3.
What are the key properties of 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine?
2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 384.32 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(5-fluoro-3-pyridinyl)sulfanyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 177189290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).