2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine

C16H16ClFN2O2S — CID 22168969

IUPAC2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine
SMILESCN(C)CCc1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClFN2O2S/c1-19(2)8-7-11-5-3-4-6-15(11)23-16-10-13(18)12(17)9-14(16)20(21)22/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJTTQNODYUGYBPL-UHFFFAOYSA-N
MW354.83 g/mol
LogP4.64
Rot. Bonds6

About 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine

2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine (PubChem CID 22168969) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine
PubChem CID22168969
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC Name2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine
SMILESCN(C)CCc1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClFN2O2S/c1-19(2)8-7-11-5-3-4-6-15(11)23-16-10-13(18)12(17)9-14(16)20(21)22/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJTTQNODYUGYBPL-UHFFFAOYSA-N
XLogP4.64
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-4-fluoro-phenylamine
CID 10403162
5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-phenylamine
CID 818024
5-Chloro-2-(2-((dimethylamino)methyl)-4-fluorophenylthio)benzenamine
CID 44440500
[2-(4-Chloro-5-fluoro-2-nitro-phenylsulfanyl)-benzyl]-dimethyl-amine
CID 11121384
1-{4-[(4-Chlorophenyl)sulfanyl]-3-nitrobenzyl}pyrrolidine
CID 1491020
1-{4-[(4-Chlorophenyl)sulfanyl]-3-nitrobenzyl}-4-methylpiperazine
CID 1491023
4-Chloro-2-nitro-1-(4-propan-2-ylphenyl)sulfanylbenzene
CID 118723743
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
1-Chloro-2-(((4-chloro-2-nitrophenyl)sulfanyl)methyl)-3-fluorobenzene
CID 588747
1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine
CID 11256553
1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 11267178
1-[2-[4-(2-fluoroethyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine
CID 11302081

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine (CID 22168969) is 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine is CN(C)CCc1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine?
The InChIKey is JTTQNODYUGYBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c1-19(2)8-7-11-5-3-4-6-15(11)23-16-10-13(18)12(17)9-14(16)20(21)22/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine?
2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine has a molecular weight of 354.83 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 22168969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).