N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine

C13H19F2NS — CID 103924762

IUPACN-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(C)c1cccc(F)c1F
InChIInChI=1S/C13H19F2NS/c1-9(17-3)7-8-16-10(2)11-5-4-6-12(14)13(11)15/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyUYUPUYSDSKIZMV-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.76
Rot. Bonds6

About N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine

N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine (PubChem CID 103924762) has the molecular formula C13H19F2NS and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
PubChem CID103924762
Molecular FormulaC13H19F2NS
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(C)c1cccc(F)c1F
InChIInChI=1S/C13H19F2NS/c1-9(17-3)7-8-16-10(2)11-5-4-6-12(14)13(11)15/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyUYUPUYSDSKIZMV-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 113261034
N-[1-(2,3-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103924760
1-(2,3-difluorophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 113352661
N-[1-(2-fluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115760889
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 103915804
N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 113493904
1-(2,3-difluorophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107269897
N-(2-cyclopentyloxyethyl)-1-(2,3-difluorophenyl)ethanamine
CID 103924748
1-(2,3-difluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 114058190
[(1R)-1-(2,3-difluorophenyl)ethyl]hydrazine
CID 124510602
1-(2,3-difluorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 103878337
N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115760935

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine (CID 103924762) is N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNC(C)c1cccc(F)c1F.
What is the InChIKey of N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is UYUPUYSDSKIZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-9(17-3)7-8-16-10(2)11-5-4-6-12(14)13(11)15/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 259.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103924762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).