1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

C12H18F2N2S — CID 106528761

IUPAC1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)C(CN)c1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N2S/c1-16(3-4-17-2)12(8-15)9-5-10(13)7-11(14)6-9/h5-7,12H,3-4,8,15H2,1-2H3
InChIKeyMQHAGEITFDBJDG-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.26
Rot. Bonds6

About 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 106528761) has the molecular formula C12H18F2N2S and a molecular weight of 260.35 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID106528761
Molecular FormulaC12H18F2N2S
Molecular Weight260.35 g/mol
Exact Mass260.12
IUPAC Name1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)C(CN)c1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N2S/c1-16(3-4-17-2)12(8-15)9-5-10(13)7-11(14)6-9/h5-7,12H,3-4,8,15H2,1-2H3
InChIKeyMQHAGEITFDBJDG-UHFFFAOYSA-N
XLogP2.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657342
N-methyl-N-(2-methylsulfanylethyl)-1-phenylethane-1,2-diamine
CID 112657406
1-(2,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658297
1-(3,5-difluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 106528656
1-(4-bromophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657404
1-(3-bromophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657494
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 105405164
1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658204
1-(3,5-difluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 106528505
1-(4-ethoxyphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658133
1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658319
N-benzyl-1-(3,5-difluorophenyl)-N-methylethane-1,2-diamine
CID 106528482

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 106528761) is 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CSCCN(C)C(CN)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is MQHAGEITFDBJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2S/c1-16(3-4-17-2)12(8-15)9-5-10(13)7-11(14)6-9/h5-7,12H,3-4,8,15H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 260.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 106528761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).