1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

C13H20F2N2O3S — CID 79842754

IUPAC1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCN(CCS(C)(=O)=O)C(CN)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H20F2N2O3S/c1-17(7-8-21(2,18)19)12(9-16)10-3-5-11(6-4-10)20-13(14)15/h3-6,12-13H,7-9,16H2,1-2H3
InChIKeyKDYBSSMWWCRNHX-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.26
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 79842754) has the molecular formula C13H20F2N2O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID79842754
Molecular FormulaC13H20F2N2O3S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCN(CCS(C)(=O)=O)C(CN)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H20F2N2O3S/c1-17(7-8-21(2,18)19)12(9-16)10-3-5-11(6-4-10)20-13(14)15/h3-6,12-13H,7-9,16H2,1-2H3
InChIKeyKDYBSSMWWCRNHX-UHFFFAOYSA-N
XLogP1.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 62983749
1-[4-(difluoromethoxy)phenyl]-N,N-dimethylethane-1,2-diamine
CID 16793435
N-methyl-N-(2-methylsulfonylethyl)-1-pyridin-3-ylethane-1,2-diamine
CID 79844182
1-(2,5-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79842302
1-[4-(difluoromethoxy)phenyl]-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571844
1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63983749
N'-[2-amino-1-(4-propan-2-yloxyphenyl)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63695333
1-[4-(difluoromethoxy)phenyl]-2-methylsulfonylethanol
CID 166194503
1-(5-chlorothiophen-2-yl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79849962
1-(3-bromothiophen-2-yl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 115380506
1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79841861
4-[1-[methyl(2-methylsulfonylethyl)amino]ethyl]aniline
CID 79842388

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 79842754) is 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is CN(CCS(C)(=O)=O)C(CN)c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is KDYBSSMWWCRNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3S/c1-17(7-8-21(2,18)19)12(9-16)10-3-5-11(6-4-10)20-13(14)15/h3-6,12-13H,7-9,16H2,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 322.38 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 79842754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).