1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine

C12H17BrFNS — CID 62691745

IUPAC1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
SMILESCCNC(CSC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-3-15-10(8-16-2)6-9-4-5-12(14)11(13)7-9/h4-5,7,10,15H,3,6,8H2,1-2H3
InChIKeyONPGAVPUKRFLJE-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.47
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine

1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine (PubChem CID 62691745) has the molecular formula C12H17BrFNS and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
PubChem CID62691745
Molecular FormulaC12H17BrFNS
Molecular Weight306.24 g/mol
Exact Mass305.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
SMILESCCNC(CSC)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-3-15-10(8-16-2)6-9-4-5-12(14)11(13)7-9/h4-5,7,10,15H,3,6,8H2,1-2H3
InChIKeyONPGAVPUKRFLJE-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine (CID 62691745) is 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine is CCNC(CSC)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
The InChIKey is ONPGAVPUKRFLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNS/c1-3-15-10(8-16-2)6-9-4-5-12(14)11(13)7-9/h4-5,7,10,15H,3,6,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine?
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine has a molecular weight of 306.24 g/mol, XLogP of 3.47, 6 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)-N-ethyl-3-methylsulfanylpropan-2-amine is sourced from PubChem (CID 62691745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).