1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine

C13H19F2NS — CID 114932102

IUPAC1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine
SMILESCCC(C)SCC(N)Cc1c(F)cccc1F
InChIInChI=1S/C13H19F2NS/c1-3-9(2)17-8-10(16)7-11-12(14)5-4-6-13(11)15/h4-6,9-10H,3,7-8,16H2,1-2H3
InChIKeyHARHXUMQEYKAKY-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.37
Rot. Bonds6

About 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine

1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine (PubChem CID 114932102) has the molecular formula C13H19F2NS and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine
PubChem CID114932102
Molecular FormulaC13H19F2NS
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine
SMILESCCC(C)SCC(N)Cc1c(F)cccc1F
InChIInChI=1S/C13H19F2NS/c1-3-9(2)17-8-10(16)7-11-12(14)5-4-6-13(11)15/h4-6,9-10H,3,7-8,16H2,1-2H3
InChIKeyHARHXUMQEYKAKY-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 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 ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol
CID 114931519
1-(2-chloro-6-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-amine
CID 65131589
1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)-N-ethylpropan-2-amine
CID 114932103
1-(2,6-difluorophenyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
CID 114932196
1-(4-chlorophenyl)sulfanyl-3-(2,6-difluorophenyl)propan-2-amine
CID 114932224
1-(2,6-difluorophenyl)-4-methylidenehexan-2-amine
CID 105005725
1-cyclopentylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine
CID 114932106
1-butan-2-ylsulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 65136247
4-(2,6-difluorophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 114932542
1-(2,6-difluorophenyl)-4,6,6-trimethylheptan-2-amine
CID 105055601
1-(2-fluoro-6-methoxyphenyl)butan-2-amine;hydrochloride
CID 170889150
1-(2,3-difluorophenyl)-3-(2,6-difluorophenyl)propan-2-amine
CID 115845161

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine (CID 114932102) is 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine is CCC(C)SCC(N)Cc1c(F)cccc1F.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine?
The InChIKey is HARHXUMQEYKAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-3-9(2)17-8-10(16)7-11-12(14)5-4-6-13(11)15/h4-6,9-10H,3,7-8,16H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine?
1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine has a molecular weight of 259.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine is sourced from PubChem (CID 114932102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).