1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine

C12H17F2NS — CID 78837029

IUPAC1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN(C)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NS/c1-9(15(2)6-7-16-3)10-4-5-11(13)12(14)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKRRZWCQVIYMESD-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.32
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine

1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 78837029) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine
PubChem CID78837029
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCN(C)C(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NS/c1-9(15(2)6-7-16-3)10-4-5-11(13)12(14)8-10/h4-5,8-9H,6-7H2,1-3H3
InChIKeyKRRZWCQVIYMESD-UHFFFAOYSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[1-(3-bromo-4-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62915186
N-[1-(3,4-difluorophenyl)ethyl]-N-methylformamide
CID 64991275
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272
1,2-difluoro-4-(2-methylsulfanylethyl)benzene
CID 130735643
2-(3,4-difluorophenyl)-2-(dimethylamino)ethanol
CID 54776114
1,2-difluoro-4-propan-2-ylbenzene;propane
CID 143774679
1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658204
1-(3,4-difluorophenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
CID 116913506
2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid
CID 146134824
N-[1-(3,4-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716762
N-cyclopentyl-2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetamide
CID 46527777
2-[(3,4-difluorophenyl)-(dimethylamino)methyl]-3-methylbutan-1-ol
CID 116913438

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine (CID 78837029) is 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine is CSCCN(C)C(C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is KRRZWCQVIYMESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-9(15(2)6-7-16-3)10-4-5-11(13)12(14)8-10/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine?
1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 245.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 78837029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).