1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C15H14ClFN2O2S — CID 11121384

IUPAC1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O2S/c1-18(2)9-10-5-3-4-6-14(10)22-15-8-12(17)11(16)7-13(15)19(20)21/h3-8H,9H2,1-2H3
InChIKeyMRIVKIPSMKCJEX-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.60
Rot. Bonds5

About 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 11121384) has the molecular formula C15H14ClFN2O2S and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID11121384
Molecular FormulaC15H14ClFN2O2S
Molecular Weight340.81 g/mol
Exact Mass340.04
IUPAC Name1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O2S/c1-18(2)9-10-5-3-4-6-14(10)22-15-8-12(17)11(16)7-13(15)19(20)21/h3-8H,9H2,1-2H3
InChIKeyMRIVKIPSMKCJEX-UHFFFAOYSA-N
XLogP4.60
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.60
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
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
[5-Fluoro-2-(4-iodo-2-nitrophenylsulfanyl)phenyl]-N,N-dimethylmethanamine
CID 139071345
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
2-(4-Chloro-5-fluoro-2-nitro-phenylthio)-N,N-dimethyl-benzamide
CID 10970290
1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 11267178
N,N-dimethyl-2-(2-nitro-4-fluorophenylthio)benzylamine
CID 11415526

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 11121384) is 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is MRIVKIPSMKCJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2S/c1-18(2)9-10-5-3-4-6-14(10)22-15-8-12(17)11(16)7-13(15)19(20)21/h3-8H,9H2,1-2H3.
What are the key properties of 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 340.81 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11121384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).