1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

C13H20ClFN2S — CID 112658587

IUPAC1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCSCC(C)N(C)C(CN)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H20ClFN2S/c1-9(8-18-3)17(2)13(7-16)10-4-5-11(14)12(15)6-10/h4-6,9,13H,7-8,16H2,1-3H3
InChIKeyDSAWNJLYDYIBPH-UHFFFAOYSA-N
MW290.84 g/mol
LogP3.16
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (PubChem CID 112658587) has the molecular formula C13H20ClFN2S and a molecular weight of 290.84 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
PubChem CID112658587
Molecular FormulaC13H20ClFN2S
Molecular Weight290.84 g/mol
Exact Mass290.10
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCSCC(C)N(C)C(CN)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H20ClFN2S/c1-9(8-18-3)17(2)13(7-16)10-4-5-11(14)12(15)6-10/h4-6,9,13H,7-8,16H2,1-3H3
InChIKeyDSAWNJLYDYIBPH-UHFFFAOYSA-N
XLogP3.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658716
1-(4-chloro-3-fluorophenyl)-N-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 63465054
1-(3,4-difluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571841
N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 115985746
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985642
1-(5-fluoro-2-methylphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 114075583
1-(4-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-N-ethylethane-1,2-diamine
CID 63955133
N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-pyridin-3-ylethane-1,2-diamine
CID 112657642
1-(3,4-difluorophenyl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine
CID 55011696
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 114453537
N-butan-2-yl-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 43272751
1-(4-chloro-3-fluorophenyl)-N-propan-2-ylethane-1,2-diamine
CID 62071197

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (CID 112658587) is 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is CSCC(C)N(C)C(CN)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The InChIKey is DSAWNJLYDYIBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2S/c1-9(8-18-3)17(2)13(7-16)10-4-5-11(14)12(15)6-10/h4-6,9,13H,7-8,16H2,1-3H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine has a molecular weight of 290.84 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 112658587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).