1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine

C11H15BrFNO2S — CID 81194770

IUPAC1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO2S/c1-2-9(14)7-17(15,16)6-8-3-4-11(13)10(12)5-8/h3-5,9H,2,6-7,14H2,1H3
InChIKeyKOPKJAAZNNATBX-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.24
Rot. Bonds5

About 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine

1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine (PubChem CID 81194770) has the molecular formula C11H15BrFNO2S and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine
PubChem CID81194770
Molecular FormulaC11H15BrFNO2S
Molecular Weight324.22 g/mol
Exact Mass323.00
IUPAC Name1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO2S/c1-2-9(14)7-17(15,16)6-8-3-4-11(13)10(12)5-8/h3-5,9H,2,6-7,14H2,1H3
InChIKeyKOPKJAAZNNATBX-UHFFFAOYSA-N
XLogP2.24
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768269
3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
CID 116606300
1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine
CID 112655118
1-(3-bromo-4-fluorophenyl)-3,4-dimethylpentan-2-amine
CID 115818971
(1S,2S)-1-(3-bromo-4-fluorophenyl)butane-1,2-diamine
CID 130863016
1-[(5-bromo-2-pyridinyl)methylsulfonyl]butan-2-amine
CID 104814087
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile
CID 114014876
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 55191844
(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299748
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine (CID 81194770) is 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine is CCC(N)CS(=O)(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine?
The InChIKey is KOPKJAAZNNATBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO2S/c1-2-9(14)7-17(15,16)6-8-3-4-11(13)10(12)5-8/h3-5,9H,2,6-7,14H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine?
1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine has a molecular weight of 324.22 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81194770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).