1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine

C13H18BrF2NS — CID 106267503

IUPAC1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
SMILESCC(C)CSCC(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2NS/c1-8(2)6-18-7-9(17)5-10-12(15)4-3-11(14)13(10)16/h3-4,8-9H,5-7,17H2,1-2H3
InChIKeyJSJKXTMXAFBCLJ-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.99
Rot. Bonds6

About 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine

1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine (PubChem CID 106267503) has the molecular formula C13H18BrF2NS and a molecular weight of 338.26 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
PubChem CID106267503
Molecular FormulaC13H18BrF2NS
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
SMILESCC(C)CSCC(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2NS/c1-8(2)6-18-7-9(17)5-10-12(15)4-3-11(14)13(10)16/h3-4,8-9H,5-7,17H2,1-2H3
InChIKeyJSJKXTMXAFBCLJ-UHFFFAOYSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)decan-2-amine
CID 106274012
1-(3-bromo-2,6-difluorophenyl)octan-2-amine
CID 106274291
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
1-(3-bromo-2,6-difluorophenyl)-5,5,5-trifluoropentan-2-amine
CID 106268059
1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine
CID 106274256
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489
3-(3-bromo-2,6-difluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 106943534
[1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-yl]hydrazine
CID 106270740
1-(3-bromo-2,6-difluorophenyl)-4-phenylbutan-2-amine
CID 106267021
1-(2,4-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135064
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106942556
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine (CID 106267503) is 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine is CC(C)CSCC(N)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine?
The InChIKey is JSJKXTMXAFBCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NS/c1-8(2)6-18-7-9(17)5-10-12(15)4-3-11(14)13(10)16/h3-4,8-9H,5-7,17H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine has a molecular weight of 338.26 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine is sourced from PubChem (CID 106267503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).