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

C10H13BrFNOS — CID 81186630

IUPAC3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine
SMILESNCCCS(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFNOS/c11-9-6-8(2-3-10(9)12)7-15(14)5-1-4-13/h2-3,6H,1,4-5,7,13H2
InChIKeyUJFFBTSONDTDIQ-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.19
Rot. Bonds5

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

3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine (PubChem CID 81186630) has the molecular formula C10H13BrFNOS and a molecular weight of 294.19 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine
PubChem CID81186630
Molecular FormulaC10H13BrFNOS
Molecular Weight294.19 g/mol
Exact Mass292.99
IUPAC Name3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine
SMILESNCCCS(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C10H13BrFNOS/c11-9-6-8(2-3-10(9)12)7-15(14)5-1-4-13/h2-3,6H,1,4-5,7,13H2
InChIKeyUJFFBTSONDTDIQ-UHFFFAOYSA-N
XLogP2.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 114012326
2-[4-[(3-bromo-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
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5-benzylsulfinylpentan-1-amine
CID 81329024
3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propan-1-amine
CID 102621904
2-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]ethanamine
CID 106273380
2-[(3,4-dimethylphenyl)methylsulfinyl]ethanamine
CID 81175012
3-(3-bromo-4-fluorophenyl)propane-1-thiol
CID 146910574
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 115382433
N-(2-aminoethyl)-2-(3-bromo-4-fluorophenyl)acetamide;hydrochloride
CID 119384307
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
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(3-bromo-4-fluorophenyl)methylurea
CID 131036089

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine (CID 81186630) is 3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine is NCCCS(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine?
The InChIKey is UJFFBTSONDTDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNOS/c11-9-6-8(2-3-10(9)12)7-15(14)5-1-4-13/h2-3,6H,1,4-5,7,13H2.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine?
3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine has a molecular weight of 294.19 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methylsulfinyl]propan-1-amine is sourced from PubChem (CID 81186630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).