N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

C12H19FN2O2S — CID 62555231

IUPACN'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCN(CCNCCS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C12H19FN2O2S/c1-15(12-5-3-11(13)4-6-12)9-7-14-8-10-18(2,16)17/h3-6,14H,7-10H2,1-2H3
InChIKeyCCFZBENRAAKWAN-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.90
Rot. Bonds7

About N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 62555231) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID62555231
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC NameN'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCN(CCNCCS(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C12H19FN2O2S/c1-15(12-5-3-11(13)4-6-12)9-7-14-8-10-18(2,16)17/h3-6,14H,7-10H2,1-2H3
InChIKeyCCFZBENRAAKWAN-UHFFFAOYSA-N
XLogP0.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-(2-methylsulfonylethyl)-N'-phenylethane-1,2-diamine
CID 62574258
N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 62555230
N-(2-butoxyethyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 62555568
N'-(4-ethylsulfonylphenyl)-N'-methyl-N-propylethane-1,2-diamine
CID 62591786
N-(cyclohexylmethyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 62554245
4-fluoro-N-methyl-N-propylaniline
CID 23197529
N'-ethyl-N-(2-methylsulfonylethyl)-N'-phenylethane-1,2-diamine
CID 62573370
N'-methyl-N-(2-methylpropyl)-N'-(4-methylsulfonylphenyl)ethane-1,2-diamine
CID 62593739
N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline
CID 79849570
N-ethyl-N'-methyl-N'-[4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 62586005
N'-methyl-N'-[(2-methylphenyl)methyl]-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62558392
N-butyl-4-fluoro-N-methylaniline
CID 70573878

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 62555231) is N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is CN(CCNCCS(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is CCFZBENRAAKWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-15(12-5-3-11(13)4-6-12)9-7-14-8-10-18(2,16)17/h3-6,14H,7-10H2,1-2H3.
What are the key properties of N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 274.36 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 62555231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).