N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine

C13H19F2NS — CID 115668175

IUPACN-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
SMILESCCSCC(C)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NS/c1-4-17-8-9(2)16-10(3)11-5-6-12(14)13(15)7-11/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyGVJHWXXBWPGWPW-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.76
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine

N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine (PubChem CID 115668175) has the molecular formula C13H19F2NS and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
PubChem CID115668175
Molecular FormulaC13H19F2NS
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
SMILESCCSCC(C)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NS/c1-4-17-8-9(2)16-10(3)11-5-6-12(14)13(15)7-11/h5-7,9-10,16H,4,8H2,1-3H3
InChIKeyGVJHWXXBWPGWPW-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-(4-chlorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115725719
1-ethylsulfanyl-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine
CID 113247045
3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
CID 79145040
4-ethylsulfanyl-N-[1-(3-fluoro-4-methylphenyl)ethyl]butan-2-amine
CID 113262399
[1-(3,4-difluorophenyl)-2-ethylsulfanylethyl]hydrazine
CID 105225349
N-[1-(3,4-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 113350434
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)propan-2-amine
CID 63008182
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 43131289
N-[1-(6-chloro-3-pyridinyl)ethyl]-1-ethylsulfanylpropan-2-amine
CID 115776767
4-[1-[1-(3,4-difluorophenyl)ethylamino]propyl]phenol
CID 43680964
4-[1-[1-(3,4-difluorophenyl)ethylamino]ethyl]phenol
CID 43680984
[4-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]phenyl]urea
CID 115725626

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine (CID 115668175) is N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine is CCSCC(C)NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine?
The InChIKey is GVJHWXXBWPGWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-4-17-8-9(2)16-10(3)11-5-6-12(14)13(15)7-11/h5-7,9-10,16H,4,8H2,1-3H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine?
N-[1-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-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-(3,4-difluorophenyl)ethyl]-1-ethylsulfanylpropan-2-amine is sourced from PubChem (CID 115668175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).