2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine

C15H13ClF3NS — CID 66140362

IUPAC2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCNC(CSc1ccccc1Cl)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H13ClF3NS/c1-20-12(8-21-13-5-3-2-4-10(13)16)9-6-7-11(17)15(19)14(9)18/h2-7,12,20H,8H2,1H3
InChIKeyXGCCVNACEKFNNI-UHFFFAOYSA-N
MW331.79 g/mol
LogP4.81
Rot. Bonds5

About 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine

2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine (PubChem CID 66140362) has the molecular formula C15H13ClF3NS and a molecular weight of 331.79 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine
PubChem CID66140362
Molecular FormulaC15H13ClF3NS
Molecular Weight331.79 g/mol
Exact Mass331.04
IUPAC Name2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine
SMILESCNC(CSc1ccccc1Cl)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H13ClF3NS/c1-20-12(8-21-13-5-3-2-4-10(13)16)9-6-7-11(17)15(19)14(9)18/h2-7,12,20H,8H2,1H3
InChIKeyXGCCVNACEKFNNI-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)sulfanyl-1-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 82792566
2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,4,5-trimethylphenyl)ethanamine
CID 66140551
[2-(2-fluorophenyl)sulfanyl-1-(2,3,4-trifluorophenyl)ethyl]hydrazine
CID 105236101
1-(2-bromo-3,4-difluorophenyl)-2-(2-chlorophenyl)sulfanylethanol
CID 107540962
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-N-methylethanamine
CID 64620494
1-(2-chloro-5-fluorophenyl)-N-methyl-2-(2-methylphenyl)sulfanylethanamine
CID 105395120
1-(5-chloro-2-fluorophenyl)-3-(2-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 103048819
N-[2-(2-chlorophenyl)sulfanyl-1-(2-fluorophenyl)ethyl]propan-1-amine
CID 66140977
N-methyl-2-methylsulfonyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 115605867
2-(2-chlorophenyl)sulfanyl-1-(2,3-difluorophenyl)ethanamine
CID 66141187
1-(4-chlorophenyl)-N-methyl-2-(2-methylphenyl)sulfanylethanamine
CID 66099055
2-(2-bromophenyl)sulfanyl-1-(2,4-difluorophenyl)-N-methylethanamine
CID 66143100

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine (CID 66140362) is 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine is CNC(CSc1ccccc1Cl)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine?
The InChIKey is XGCCVNACEKFNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NS/c1-20-12(8-21-13-5-3-2-4-10(13)16)9-6-7-11(17)15(19)14(9)18/h2-7,12,20H,8H2,1H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine?
2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine has a molecular weight of 331.79 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-N-methyl-1-(2,3,4-trifluorophenyl)ethanamine is sourced from PubChem (CID 66140362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).