1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine

C14H21F2NS — CID 65135965

IUPAC1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine
SMILESCCC(C)SCC(Cc1ccc(F)cc1F)NC
InChIInChI=1S/C14H21F2NS/c1-4-10(2)18-9-13(17-3)7-11-5-6-12(15)8-14(11)16/h5-6,8,10,13,17H,4,7,9H2,1-3H3
InChIKeyLNRJOOXFFACFSR-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.63
Rot. Bonds7

About 1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine

1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine (PubChem CID 65135965) has the molecular formula C14H21F2NS and a molecular weight of 273.39 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine
PubChem CID65135965
Molecular FormulaC14H21F2NS
Molecular Weight273.39 g/mol
Exact Mass273.14
IUPAC Name1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine
SMILESCCC(C)SCC(Cc1ccc(F)cc1F)NC
InChIInChI=1S/C14H21F2NS/c1-4-10(2)18-9-13(17-3)7-11-5-6-12(15)8-14(11)16/h5-6,8,10,13,17H,4,7,9H2,1-3H3
InChIKeyLNRJOOXFFACFSR-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-3-(2-fluorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66054054
1-butan-2-ylsulfanyl-3-(2,5-dichlorophenyl)-N-methylpropan-2-amine
CID 65321928
1-(2,4-difluorophenyl)-N-methylundecan-2-amine
CID 64560625
1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65131599
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
CID 113471272
1-(2,4-difluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105117577
1-(2,4-difluorophenyl)butan-2-ylhydrazine
CID 105201098
1-(3-bromo-5-fluorophenyl)-3-butan-2-ylsulfanyl-N-methylpropan-2-amine
CID 79709704
1-(2,4-difluorophenyl)-3-(2,6-difluorophenyl)-N-methylpropan-2-amine
CID 114932067
1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 114855536
1-butan-2-ylsulfanyl-3-(2,5-difluorophenyl)propan-2-ol
CID 65136744
1-(4-bromo-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62694239

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine (CID 65135965) is 1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine is CCC(C)SCC(Cc1ccc(F)cc1F)NC.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine?
The InChIKey is LNRJOOXFFACFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NS/c1-4-10(2)18-9-13(17-3)7-11-5-6-12(15)8-14(11)16/h5-6,8,10,13,17H,4,7,9H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine?
1-butan-2-ylsulfanyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine has a molecular weight of 273.39 g/mol, XLogP of 3.63, 7 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-(2,4-difluorophenyl)-N-methylpropan-2-amine is sourced from PubChem (CID 65135965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).