1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine

C16H16F3NS — CID 82802933

IUPAC1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1ccc(F)cc1)c1c(F)ccc(C)c1F
InChIInChI=1S/C16H16F3NS/c1-10-3-8-13(18)15(16(10)19)14(20-2)9-21-12-6-4-11(17)5-7-12/h3-8,14,20H,9H2,1-2H3
InChIKeyPFQJAMIMEIXIIC-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.47
Rot. Bonds5

About 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine

1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine (PubChem CID 82802933) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
PubChem CID82802933
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
SMILESCNC(CSc1ccc(F)cc1)c1c(F)ccc(C)c1F
InChIInChI=1S/C16H16F3NS/c1-10-3-8-13(18)15(16(10)19)14(20-2)9-21-12-6-4-11(17)5-7-12/h3-8,14,20H,9H2,1-2H3
InChIKeyPFQJAMIMEIXIIC-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluoro-3-methylphenyl)-N-methyl-2-phenylsulfanylethanamine
CID 82822057
3-[2-(4-fluorophenyl)sulfanyl-1-(methylamino)ethyl]-4-methylpyridin-2-amine
CID 66071805
2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine
CID 106881691
1-(2,6-difluoro-3-methylphenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 82798424
2-(4-fluorophenyl)sulfanyl-N-methyl-1-(3-methylphenyl)ethanamine
CID 64620706
2-(4-fluorophenyl)sulfanyl-N-methyl-1-pyrimidin-5-ylethanamine
CID 66071816
1-(2,6-difluoro-3-methylphenyl)-N-methylheptan-1-amine
CID 115833762
1-(2,4-difluorophenyl)-N-methyl-2-(4-methylphenyl)sulfanylethanamine
CID 66066186
[1-(2,6-difluoro-3-methylphenyl)-2-(3-methylphenyl)sulfanylethyl]hydrazine
CID 105237121
1-(2-fluoro-4,6-dimethylphenyl)-N-methyl-2-phenylsulfanylethanamine
CID 106881610
1-(2,6-difluoro-3-methylphenyl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103028942
1-(2,6-difluoro-3-methylphenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 82814752

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine (CID 82802933) is 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine is CNC(CSc1ccc(F)cc1)c1c(F)ccc(C)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
The InChIKey is PFQJAMIMEIXIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c1-10-3-8-13(18)15(16(10)19)14(20-2)9-21-12-6-4-11(17)5-7-12/h3-8,14,20H,9H2,1-2H3.
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine?
1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine has a molecular weight of 311.37 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 82802933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).