2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine

C15H21ClFNS2 — CID 103346021

IUPAC2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C15H21ClFNS2/c1-9-10(2)20-15(8-19-9)14(18-3)6-11-4-5-12(16)7-13(11)17/h4-5,7,9-10,14-15,18H,6,8H2,1-3H3
InChIKeyXGBKBNRMBBUSAM-UHFFFAOYSA-N
MW333.93 g/mol
LogP4.24
Rot. Bonds4

About 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine

2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine (PubChem CID 103346021) has the molecular formula C15H21ClFNS2 and a molecular weight of 333.93 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine
PubChem CID103346021
Molecular FormulaC15H21ClFNS2
Molecular Weight333.93 g/mol
Exact Mass333.08
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(Cl)cc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C15H21ClFNS2/c1-9-10(2)20-15(8-19-9)14(18-3)6-11-4-5-12(16)7-13(11)17/h4-5,7,9-10,14-15,18H,6,8H2,1-3H3
InChIKeyXGBKBNRMBBUSAM-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.93
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine (CID 103346021) is 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine is CNC(Cc1ccc(Cl)cc1F)C1CSC(C)C(C)S1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine?
The InChIKey is XGBKBNRMBBUSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNS2/c1-9-10(2)20-15(8-19-9)14(18-3)6-11-4-5-12(16)7-13(11)17/h4-5,7,9-10,14-15,18H,6,8H2,1-3H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine?
2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine has a molecular weight of 333.93 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylethanamine is sourced from PubChem (CID 103346021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).