1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine

C13H19BrFNS — CID 65132660

IUPAC1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
SMILESCC(C)(C)SCC(N)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H19BrFNS/c1-13(2,3)17-8-11(16)7-9-6-10(15)4-5-12(9)14/h4-6,11H,7-8,16H2,1-3H3
InChIKeyXLLGJECVCWAGBW-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.99
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine

1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine (PubChem CID 65132660) has the molecular formula C13H19BrFNS and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
PubChem CID65132660
Molecular FormulaC13H19BrFNS
Molecular Weight320.27 g/mol
Exact Mass319.04
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
SMILESCC(C)(C)SCC(N)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H19BrFNS/c1-13(2,3)17-8-11(16)7-9-6-10(15)4-5-12(9)14/h4-6,11H,7-8,16H2,1-3H3
InChIKeyXLLGJECVCWAGBW-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)pentan-2-amine
CID 62601078
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
1-(2-bromo-5-fluorophenyl)-5-methylhexan-2-amine
CID 62604665
1-(3-bromo-4-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
CID 65132326
1-[(2-bromo-5-fluorophenyl)methylsulfanyl]propan-2-amine
CID 66217735
1-(2-bromo-5-fluorophenyl)-3-(2,3-difluorophenyl)propan-2-amine
CID 115843743
1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
CID 106942551
1-(2-bromo-5-fluorophenyl)-3-methyl-3-phenylbutan-2-amine
CID 63086064
4-(2-bromo-5-fluorophenyl)-1-N,1-N-diethylbutane-1,3-diamine
CID 79087890
3-[(2-bromo-5-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 62915813
1-(2-bromo-4-fluorophenyl)-3-ethylsulfanylpropan-2-amine
CID 65128193
1-(2-bromo-5-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62599843

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine (CID 65132660) is 1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine is CC(C)(C)SCC(N)Cc1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine?
The InChIKey is XLLGJECVCWAGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNS/c1-13(2,3)17-8-11(16)7-9-6-10(15)4-5-12(9)14/h4-6,11H,7-8,16H2,1-3H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine?
1-(2-bromo-5-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-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine is sourced from PubChem (CID 65132660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).