1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine

C10H13BrFNO2S — CID 114905996

IUPAC1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFNO2S/c1-16(14,15)5-4-10(13)8-3-2-7(11)6-9(8)12/h2-3,6,10H,4-5,13H2,1H3
InChIKeyIOVIKFCWHACZAH-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.02
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine

1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine (PubChem CID 114905996) has the molecular formula C10H13BrFNO2S and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
PubChem CID114905996
Molecular FormulaC10H13BrFNO2S
Molecular Weight310.19 g/mol
Exact Mass308.98
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCC(N)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFNO2S/c1-16(14,15)5-4-10(13)8-3-2-7(11)6-9(8)12/h2-3,6,10H,4-5,13H2,1H3
InChIKeyIOVIKFCWHACZAH-UHFFFAOYSA-N
XLogP2.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-bromo-2-fluorophenyl)butane-1,4-diamine
CID 171218948
1-(4-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 114906017
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
2-amino-2-(4-bromo-2-fluorophenyl)ethanol
CID 61056024
1-(2-chloro-4-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 62944368
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820284
1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 114894612
1-(4-bromo-2-fluorophenyl)-2-methoxyethanamine
CID 112693311
1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 115848720
1-(2,4-difluoro-5-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 115820220
1-(4-bromo-2-fluorophenyl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 114906230
1-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)ethanamine
CID 61078893

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine (CID 114905996) is 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCC(N)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine?
The InChIKey is IOVIKFCWHACZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2S/c1-16(14,15)5-4-10(13)8-3-2-7(11)6-9(8)12/h2-3,6,10H,4-5,13H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine?
1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 114905996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).