1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine

C15H24F2N2S — CID 115985634

IUPAC1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1ccc(C(F)F)cc1
InChIInChI=1S/C15H24F2N2S/c1-4-13(10-20-3)19(2)14(9-18)11-5-7-12(8-6-11)15(16)17/h5-8,13-15H,4,9-10,18H2,1-3H3
InChIKeyUFUPFSSWHFHQGA-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.70
Rot. Bonds8

About 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine

1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (PubChem CID 115985634) has the molecular formula C15H24F2N2S and a molecular weight of 302.43 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
PubChem CID115985634
Molecular FormulaC15H24F2N2S
Molecular Weight302.43 g/mol
Exact Mass302.16
IUPAC Name1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1ccc(C(F)F)cc1
InChIInChI=1S/C15H24F2N2S/c1-4-13(10-20-3)19(2)14(9-18)11-5-7-12(8-6-11)15(16)17/h5-8,13-15H,4,9-10,18H2,1-3H3
InChIKeyUFUPFSSWHFHQGA-UHFFFAOYSA-N
XLogP3.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 112657591
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985642
1-[4-(difluoromethyl)phenyl]-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 115524252
N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine
CID 115985680
1-(4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 43570775
1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985647
1-(4-fluorophenyl)-1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)propane-1,2-diamine
CID 112657564
N-butan-2-yl-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 43272751
N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 115985746
2-N-methyl-4-methylsulfanyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine
CID 112658412
1-[4-(difluoromethyl)phenyl]-N-(2,2-dimethylpropyl)-N-methylethane-1,2-diamine
CID 115524310
1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658587

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (CID 115985634) is 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine is CCC(CSC)N(C)C(CN)c1ccc(C(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is UFUPFSSWHFHQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2S/c1-4-13(10-20-3)19(2)14(9-18)11-5-7-12(8-6-11)15(16)17/h5-8,13-15H,4,9-10,18H2,1-3H3.
What are the key properties of 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 302.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 115985634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).