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

C11H15BrFNOS — CID 81188468

IUPAC1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNOS/c1-2-10(14)7-16(15)6-8-3-4-9(13)5-11(8)12/h3-5,10H,2,6-7,14H2,1H3
InChIKeyGMIGVYMDKVFCSJ-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.57
Rot. Bonds5

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

1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine (PubChem CID 81188468) has the molecular formula C11H15BrFNOS and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine
PubChem CID81188468
Molecular FormulaC11H15BrFNOS
Molecular Weight308.22 g/mol
Exact Mass307.00
IUPAC Name1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNOS/c1-2-10(14)7-16(15)6-8-3-4-9(13)5-11(8)12/h3-5,10H,2,6-7,14H2,1H3
InChIKeyGMIGVYMDKVFCSJ-UHFFFAOYSA-N
XLogP2.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195511
1-(2-bromo-4-fluorophenyl)hexan-3-amine
CID 43370453
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015
N-[(2-bromo-4-fluorophenyl)methyl]-2-ethylsulfinylethanamine
CID 115732418
1-(2-bromo-4-fluorophenyl)-3-ethylsulfanylpropan-2-amine
CID 65128193
[1-(2-bromo-4-fluorophenyl)-3-methoxypentan-2-yl]hydrazine
CID 105270647
2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-N-(4-methylphenyl)acetamide
CID 42953973
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
(E)-1-(2-bromo-4-fluorophenyl)hex-3-en-2-one
CID 103454213

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine (CID 81188468) is 1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine is CCC(N)CS(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine?
The InChIKey is GMIGVYMDKVFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNOS/c1-2-10(14)7-16(15)6-8-3-4-9(13)5-11(8)12/h3-5,10H,2,6-7,14H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine?
1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine has a molecular weight of 308.22 g/mol, XLogP of 2.57, 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)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81188468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).