1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine

C13H19BrFNS — CID 105137196

IUPAC1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine
SMILESCCNC(CCSC)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNS/c1-3-16-12(6-7-17-2)8-10-4-5-11(14)9-13(10)15/h4-5,9,12,16H,3,6-8H2,1-2H3
InChIKeyKYKYLXUDXCHVFP-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.86
Rot. Bonds7

About 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine

1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine (PubChem CID 105137196) has the molecular formula C13H19BrFNS and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine
PubChem CID105137196
Molecular FormulaC13H19BrFNS
Molecular Weight320.27 g/mol
Exact Mass319.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine
SMILESCCNC(CCSC)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNS/c1-3-16-12(6-7-17-2)8-10-4-5-11(14)9-13(10)15/h4-5,9,12,16H,3,6-8H2,1-2H3
InChIKeyKYKYLXUDXCHVFP-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-ethylnonan-2-amine
CID 115844761
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-(4-fluorophenyl)propan-2-amine
CID 62602075
1-(4-bromo-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62694239
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-(2-methyl-1,3-thiazol-4-yl)propan-2-amine
CID 62798822
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-pyridin-2-ylpropan-2-amine
CID 62600960
1-(2,4-difluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105117577
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 114855538
1-(2-bromo-3-fluorophenyl)-4-methylsulfanyl-N-propylbutan-2-amine
CID 105172057
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine
CID 116759011
1-(4-bromo-2-fluorophenyl)-N-methyldecan-2-amine
CID 115844394
1-(4-bromo-2-fluorophenyl)-N-methylnonan-2-amine
CID 115844762
3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79495115

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine (CID 105137196) is 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine is CCNC(CCSC)Cc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine?
The InChIKey is KYKYLXUDXCHVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNS/c1-3-16-12(6-7-17-2)8-10-4-5-11(14)9-13(10)15/h4-5,9,12,16H,3,6-8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine?
1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine has a molecular weight of 320.27 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 105137196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).