2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine

C9H11BrFNS — CID 43438727

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
SMILESNCCSCc1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFNS/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5H,3-4,6,12H2
InChIKeyZOHKMFXCZHUZMW-UHFFFAOYSA-N
MW264.16 g/mol
LogP2.78
Rot. Bonds4

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine (PubChem CID 43438727) has the molecular formula C9H11BrFNS and a molecular weight of 264.16 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
PubChem CID43438727
Molecular FormulaC9H11BrFNS
Molecular Weight264.16 g/mol
Exact Mass262.98
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
SMILESNCCSCc1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFNS/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5H,3-4,6,12H2
InChIKeyZOHKMFXCZHUZMW-UHFFFAOYSA-N
XLogP2.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66233280
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 43385171
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
CID 17384253
2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride
CID 21425273
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-bromo-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 55027326
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66234398
CID 88874839
CID 88874839
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyrimidine
CID 47095311
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine (CID 43438727) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine is NCCSCc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine?
The InChIKey is ZOHKMFXCZHUZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNS/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5H,3-4,6,12H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine has a molecular weight of 264.16 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 43438727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).