1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine

C15H14Cl2FNS — CID 826780

IUPAC1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(F)ccc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2FNS/c1-19(2)9-10-7-11(18)3-6-15(10)20-12-4-5-13(16)14(17)8-12/h3-8H,9H2,1-2H3
InChIKeyTZKRTWCMPBTDMO-UHFFFAOYSA-N
MW330.26 g/mol
LogP5.35
Rot. Bonds4

About 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine

1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine (PubChem CID 826780) has the molecular formula C15H14Cl2FNS and a molecular weight of 330.26 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine
PubChem CID826780
Molecular FormulaC15H14Cl2FNS
Molecular Weight330.26 g/mol
Exact Mass329.02
IUPAC Name1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(F)ccc1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2FNS/c1-19(2)9-10-7-11(18)3-6-15(10)20-12-4-5-13(16)14(17)8-12/h3-8H,9H2,1-2H3
InChIKeyTZKRTWCMPBTDMO-UHFFFAOYSA-N
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.26
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine (CID 826780) is 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine is CN(C)Cc1cc(F)ccc1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine?
The InChIKey is TZKRTWCMPBTDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FNS/c1-19(2)9-10-7-11(18)3-6-15(10)20-12-4-5-13(16)14(17)8-12/h3-8H,9H2,1-2H3.
What are the key properties of 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine?
1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine has a molecular weight of 330.26 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 826780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).