1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine

C13H19BrFNS — CID 65132326

IUPAC1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
SMILESCC(C)(C)SCC(N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFNS/c1-13(2,3)17-8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10H,6,8,16H2,1-3H3
InChIKeyQUVJJZLNXPOAQU-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.99
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine

1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine (PubChem CID 65132326) has the molecular formula C13H19BrFNS and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
PubChem CID65132326
Molecular FormulaC13H19BrFNS
Molecular Weight320.27 g/mol
Exact Mass319.04
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
SMILESCC(C)(C)SCC(N)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H19BrFNS/c1-13(2,3)17-8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10H,6,8,16H2,1-3H3
InChIKeyQUVJJZLNXPOAQU-UHFFFAOYSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
CID 65132660
1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053276
1-tert-butylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 65132993
1-(3-bromo-4-fluorophenyl)-3,4-dimethylpentan-2-amine
CID 115818971
1-tert-butylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 65132270
1-(3-bromo-4-fluorophenyl)-4-cyclopentylbutan-2-amine
CID 115818846
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
1-(3-bromo-4-fluorophenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027437
2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 115818932
1-(3-bromo-4-fluorophenyl)-4-(4-methoxyphenyl)butan-2-amine
CID 115818682
2-(3-bromo-4-fluorophenyl)-1-(4-methylphenyl)ethanamine
CID 54971855
1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
CID 106942551

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine (CID 65132326) is 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine is CC(C)(C)SCC(N)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine?
The InChIKey is QUVJJZLNXPOAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNS/c1-13(2,3)17-8-10(16)6-9-4-5-12(15)11(14)7-9/h4-5,7,10H,6,8,16H2,1-3H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine?
1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine has a molecular weight of 320.27 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine is sourced from PubChem (CID 65132326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).