1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine

C10H12BrF2NS — CID 106942409

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine
SMILESCNC(CSC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C10H12BrF2NS/c1-14-8(5-15-2)9-7(12)4-3-6(11)10(9)13/h3-4,8,14H,5H2,1-2H3
InChIKeySTIUXPLVEKIEBY-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.35
Rot. Bonds4

About 1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine

1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine (PubChem CID 106942409) has the molecular formula C10H12BrF2NS and a molecular weight of 296.18 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine
PubChem CID106942409
Molecular FormulaC10H12BrF2NS
Molecular Weight296.18 g/mol
Exact Mass294.98
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine
SMILESCNC(CSC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C10H12BrF2NS/c1-14-8(5-15-2)9-7(12)4-3-6(11)10(9)13/h3-4,8,14H,5H2,1-2H3
InChIKeySTIUXPLVEKIEBY-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.35
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)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 106944913
1-(3-bromo-2,6-difluorophenyl)-2-cyclobutyl-N-methylethanamine
CID 106944871
1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-pyridin-4-ylethanamine
CID 106942393
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106942556
1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine
CID 106944684
1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-(oxan-2-yl)ethanamine
CID 106942992
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336
N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
CID 106942561
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 106942324
3-(3-bromo-2,6-difluorophenyl)-3-hydrazinyl-N,N-dimethylpropan-1-amine
CID 106945415
1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
CID 82802933

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine (CID 106942409) is 1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine is CNC(CSC)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine?
The InChIKey is STIUXPLVEKIEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2NS/c1-14-8(5-15-2)9-7(12)4-3-6(11)10(9)13/h3-4,8,14H,5H2,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine?
1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine has a molecular weight of 296.18 g/mol, XLogP of 3.35, 4 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-methyl-2-methylsulfanylethanamine is sourced from PubChem (CID 106942409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).