1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine

C10H13BrFNO2S — CID 81189216

IUPAC1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine
SMILESCC(N)CS(=O)(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C10H13BrFNO2S/c1-7(13)5-16(14,15)6-8-2-3-9(12)4-10(8)11/h2-4,7H,5-6,13H2,1H3
InChIKeyDNLXBGKUYMBGNG-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.85
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine

1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine (PubChem CID 81189216) has the molecular formula C10H13BrFNO2S and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine
PubChem CID81189216
Molecular FormulaC10H13BrFNO2S
Molecular Weight310.19 g/mol
Exact Mass308.98
IUPAC Name1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine
SMILESCC(N)CS(=O)(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C10H13BrFNO2S/c1-7(13)5-16(14,15)6-8-2-3-9(12)4-10(8)11/h2-4,7H,5-6,13H2,1H3
InChIKeyDNLXBGKUYMBGNG-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-difluorophenyl)methylsulfonyl]propan-2-amine
CID 81189091
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 66115474
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine
CID 66218498
[4-fluoro-2-(2-methylpropylsulfonylmethyl)phenyl]methanamine
CID 64764702
5-(2-bromo-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 64716995
4-[1-[(2-bromo-4-fluorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 16594985
[1-(2-bromo-4-fluorophenyl)-3-methylsulfonylpropan-2-yl]hydrazine
CID 105296748
2-[(2-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
CID 81192579
2-amino-N-[(2-bromo-4-fluorophenyl)methyl]propanamide
CID 119297944
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine (CID 81189216) is 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine is CC(N)CS(=O)(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine?
The InChIKey is DNLXBGKUYMBGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2S/c1-7(13)5-16(14,15)6-8-2-3-9(12)4-10(8)11/h2-4,7H,5-6,13H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine?
1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine has a molecular weight of 310.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine is sourced from PubChem (CID 81189216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).