1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine

C15H21BrFNS — CID 105136332

IUPAC1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCNC(Cc1ccc(F)cc1Br)CC1CCSCC1
InChIInChI=1S/C15H21BrFNS/c1-18-14(8-11-4-6-19-7-5-11)9-12-2-3-13(17)10-15(12)16/h2-3,10-11,14,18H,4-9H2,1H3
InChIKeyIFQOOORAXHGLHW-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.25
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine

1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine (PubChem CID 105136332) has the molecular formula C15H21BrFNS and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
PubChem CID105136332
Molecular FormulaC15H21BrFNS
Molecular Weight346.31 g/mol
Exact Mass345.06
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCNC(Cc1ccc(F)cc1Br)CC1CCSCC1
InChIInChI=1S/C15H21BrFNS/c1-18-14(8-11-4-6-19-7-5-11)9-12-2-3-13(17)10-15(12)16/h2-3,10-11,14,18H,4-9H2,1H3
InChIKeyIFQOOORAXHGLHW-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-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-(2-chloro-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105133234
1-(3-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105095850
1-(2-bromo-5-fluorophenyl)-3-cyclobutyl-N-methylpropan-2-amine
CID 103168480
1-(2-bromo-4-fluorophenyl)-3-(3-ethoxycyclobutyl)-N-methylpropan-2-amine
CID 103168471
1-(2-bromo-5-methoxyphenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105150997
1-(2-chloro-4-fluorophenyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 63033860
1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 106274149
1-cyclopentyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine
CID 64560428
2-(2-bromo-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65424573
[2-(2-bromo-4-fluorophenyl)-1-(thiolan-3-yl)ethyl]hydrazine
CID 105296758
1-(2,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105105020
1-(2-bromo-4-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65131599

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine (CID 105136332) is 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine is CNC(Cc1ccc(F)cc1Br)CC1CCSCC1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The InChIKey is IFQOOORAXHGLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNS/c1-18-14(8-11-4-6-19-7-5-11)9-12-2-3-13(17)10-15(12)16/h2-3,10-11,14,18H,4-9H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine?
1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine has a molecular weight of 346.31 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105136332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).