2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine

C17H19ClFNS — CID 106881691

IUPAC2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine
SMILESCNC(CSc1ccc(Cl)cc1)c1c(C)cc(C)cc1F
InChIInChI=1S/C17H19ClFNS/c1-11-8-12(2)17(15(19)9-11)16(20-3)10-21-14-6-4-13(18)5-7-14/h4-9,16,20H,10H2,1-3H3
InChIKeyPITGICAXEFAKFH-UHFFFAOYSA-N
MW323.86 g/mol
LogP5.15
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine

2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine (PubChem CID 106881691) has the molecular formula C17H19ClFNS and a molecular weight of 323.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine
PubChem CID106881691
Molecular FormulaC17H19ClFNS
Molecular Weight323.86 g/mol
Exact Mass323.09
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine
SMILESCNC(CSc1ccc(Cl)cc1)c1c(C)cc(C)cc1F
InChIInChI=1S/C17H19ClFNS/c1-11-8-12(2)17(15(19)9-11)16(20-3)10-21-14-6-4-13(18)5-7-14/h4-9,16,20H,10H2,1-3H3
InChIKeyPITGICAXEFAKFH-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-4,6-dimethylphenyl)-N-methyl-2-phenylsulfanylethanamine
CID 106881610
2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)ethanol
CID 106881089
[1-(2-fluoro-4,6-dimethylphenyl)-2-(4-methylphenyl)sulfanylethyl]hydrazine
CID 106884341
1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
CID 82802933
2-butan-2-ylsulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine
CID 106881599
2-(3-chlorophenyl)-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine
CID 106881297
1-(2,6-difluoro-3-methylphenyl)-N-methyl-2-phenylsulfanylethanamine
CID 82822057
2-(4-chlorophenyl)sulfanyl-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 66145138
1-(2-fluoro-4,6-dimethylphenyl)-N,N',N'-trimethylpropane-1,3-diamine
CID 106881889
2-(4-bromophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)ethanol
CID 106881082
2-(3,5-difluorophenyl)-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine
CID 106881394
1-(2,4-difluorophenyl)-N-methyl-2-(4-methylphenyl)sulfanylethanamine
CID 66066186

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine (CID 106881691) is 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine is CNC(CSc1ccc(Cl)cc1)c1c(C)cc(C)cc1F.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine?
The InChIKey is PITGICAXEFAKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNS/c1-11-8-12(2)17(15(19)9-11)16(20-3)10-21-14-6-4-13(18)5-7-14/h4-9,16,20H,10H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine?
2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine has a molecular weight of 323.86 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-4,6-dimethylphenyl)-N-methylethanamine is sourced from PubChem (CID 106881691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).