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

C11H15BrFNOS — CID 81195511

IUPAC3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNOS/c1-8(4-5-14)16(15)7-9-2-3-10(13)6-11(9)12/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyMQHHMUYQXYPMER-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.57
Rot. Bonds5

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

3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine (PubChem CID 81195511) has the molecular formula C11H15BrFNOS and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
PubChem CID81195511
Molecular FormulaC11H15BrFNOS
Molecular Weight308.22 g/mol
Exact Mass307.00
IUPAC Name3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
SMILESCC(CCN)S(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C11H15BrFNOS/c1-8(4-5-14)16(15)7-9-2-3-10(13)6-11(9)12/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyMQHHMUYQXYPMER-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-[(4-bromo-2-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195009
1-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-2-amine
CID 81188468
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
CID 64715851
3-[(4-bromophenyl)methylsulfinyl]butan-1-amine
CID 81193519
2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline
CID 61303413
3-[(3-bromophenyl)methylsulfinyl]butan-1-amine
CID 81195882
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
3-[(4-ethylphenyl)methylsulfinyl]butan-1-amine
CID 81194675
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one
CID 116582799
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191015

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine (CID 81195511) is 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine is CC(CCN)S(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine?
The InChIKey is MQHHMUYQXYPMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNOS/c1-8(4-5-14)16(15)7-9-2-3-10(13)6-11(9)12/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine?
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-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 3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine is sourced from PubChem (CID 81195511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).