1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine

C15H22BrF2NS — CID 106267485

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
SMILESCCCNC(CSCCC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NS/c1-3-7-19-11(10-20-8-4-2)9-12-14(17)6-5-13(16)15(12)18/h5-6,11,19H,3-4,7-10H2,1-2H3
InChIKeyVFUSYYRISXDDAA-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.78
Rot. Bonds9

About 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine

1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine (PubChem CID 106267485) has the molecular formula C15H22BrF2NS and a molecular weight of 366.32 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
PubChem CID106267485
Molecular FormulaC15H22BrF2NS
Molecular Weight366.32 g/mol
Exact Mass365.06
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
SMILESCCCNC(CSCCC)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NS/c1-3-7-19-11(10-20-8-4-2)9-12-14(17)6-5-13(16)15(12)18/h5-6,11,19H,3-4,7-10H2,1-2H3
InChIKeyVFUSYYRISXDDAA-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65129164
1-(3-bromo-2,6-difluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 106267363
1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 106274055
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 106267109
1-(5-bromo-2-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128761
1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 82922146
1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
1-(3-bromo-2,6-difluorophenyl)-N-propylheptan-4-amine
CID 106272992
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 106268490
1-(3-bromo-2,6-difluorophenyl)-N-methylhexan-2-amine
CID 114166237
1-(3-bromophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128704
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
CID 106274146

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine (CID 106267485) is 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine is CCCNC(CSCCC)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
The InChIKey is VFUSYYRISXDDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NS/c1-3-7-19-11(10-20-8-4-2)9-12-14(17)6-5-13(16)15(12)18/h5-6,11,19H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine has a molecular weight of 366.32 g/mol, XLogP of 4.78, 9 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)-N-propyl-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 106267485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).