1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine

C15H20BrF2NS — CID 106274149

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCNC(Cc1c(F)ccc(Br)c1F)CC1CCSCC1
InChIInChI=1S/C15H20BrF2NS/c1-19-11(8-10-4-6-20-7-5-10)9-12-14(17)3-2-13(16)15(12)18/h2-3,10-11,19H,4-9H2,1H3
InChIKeyAJTRHVZGAUDGCB-UHFFFAOYSA-N
MW364.30 g/mol
LogP4.39
Rot. Bonds5

About 1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine

1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine (PubChem CID 106274149) has the molecular formula C15H20BrF2NS and a molecular weight of 364.30 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
PubChem CID106274149
Molecular FormulaC15H20BrF2NS
Molecular Weight364.30 g/mol
Exact Mass363.05
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCNC(Cc1c(F)ccc(Br)c1F)CC1CCSCC1
InChIInChI=1S/C15H20BrF2NS/c1-19-11(8-10-4-6-20-7-5-10)9-12-14(17)3-2-13(16)15(12)18/h2-3,10-11,19H,4-9H2,1H3
InChIKeyAJTRHVZGAUDGCB-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 54.39
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-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105150997
1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105136332
1-(4-chlorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105085436
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine
CID 106263755
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 106267048
1-(3-bromo-2,6-difluorophenyl)-N-methylhexan-2-amine
CID 114166237
1-(3-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105095850
1-cycloheptyl-3-(2,6-difluorophenyl)-N-methylpropan-2-amine
CID 114458171
1-(3-bromo-2,6-difluorophenyl)-5-ethoxy-N-methylpentan-2-amine
CID 106273617
1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 106268855
1-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105133234
1-(2-bromo-5-fluorophenyl)-3-cyclobutyl-N-methylpropan-2-amine
CID 103168480

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine (CID 106274149) is 1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine is CNC(Cc1c(F)ccc(Br)c1F)CC1CCSCC1.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The InChIKey is AJTRHVZGAUDGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF2NS/c1-19-11(8-10-4-6-20-7-5-10)9-12-14(17)3-2-13(16)15(12)18/h2-3,10-11,19H,4-9H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine has a molecular weight of 364.30 g/mol, XLogP of 4.39, 5 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-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 106274149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).