[2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine

C15H19F3N2S — CID 114489474

IUPAC[2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
SMILESCCSc1cccc(N2CC=C(C(F)(F)F)CC2)c1CN
InChIInChI=1S/C15H19F3N2S/c1-2-21-14-5-3-4-13(12(14)10-19)20-8-6-11(7-9-20)15(16,17)18/h3-6H,2,7-10,19H2,1H3
InChIKeyGUNCNFGTVDBCFI-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.96
Rot. Bonds4

About [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine

[2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine (PubChem CID 114489474) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
PubChem CID114489474
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name[2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
SMILESCCSc1cccc(N2CC=C(C(F)(F)F)CC2)c1CN
InChIInChI=1S/C15H19F3N2S/c1-2-21-14-5-3-4-13(12(14)10-19)20-8-6-11(7-9-20)15(16,17)18/h3-6H,2,7-10,19H2,1H3
InChIKeyGUNCNFGTVDBCFI-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-methylsulfanylphenyl]methanamine
CID 114459791
1-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]propan-1-amine
CID 114490083
[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridinyl]methanamine
CID 114489498
N-methyl-1-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]propan-1-amine
CID 114490084
(1S)-1-[2-methoxy-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 104930333
[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114489481
1-[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 114490086
[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114900813
(1S)-1-[2-methoxy-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 104930367
[5,6-dimethyl-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridazin-4-yl]methanamine
CID 114489491
2-methyl-1-phenyl-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
CID 114490136
1-[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanol
CID 114490352

Frequently Asked Questions

What is the IUPAC name of [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine?
The IUPAC name of [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine (CID 114489474) is [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine.
What is the SMILES notation for [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine?
The canonical SMILES for [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine is CCSc1cccc(N2CC=C(C(F)(F)F)CC2)c1CN.
What is the InChIKey of [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine?
The InChIKey is GUNCNFGTVDBCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-2-21-14-5-3-4-13(12(14)10-19)20-8-6-11(7-9-20)15(16,17)18/h3-6H,2,7-10,19H2,1H3.
What are the key properties of [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine?
[2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine has a molecular weight of 316.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine is sourced from PubChem (CID 114489474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).