2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline

C10H13BrFNS — CID 28938776

IUPAC2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccc(F)cc1Br
InChIInChI=1S/C10H13BrFNS/c1-14-6-2-5-13-10-4-3-8(12)7-9(10)11/h3-4,7,13H,2,5-6H2,1H3
InChIKeyHFJMRXMTLCTTBF-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.75
Rot. Bonds5

About 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline

2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline (PubChem CID 28938776) has the molecular formula C10H13BrFNS and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline
PubChem CID28938776
Molecular FormulaC10H13BrFNS
Molecular Weight278.19 g/mol
Exact Mass276.99
IUPAC Name2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccc(F)cc1Br
InChIInChI=1S/C10H13BrFNS/c1-14-6-2-5-13-10-4-3-8(12)7-9(10)11/h3-4,7,13H,2,5-6H2,1H3
InChIKeyHFJMRXMTLCTTBF-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline (CID 28938776) is 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is HFJMRXMTLCTTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNS/c1-14-6-2-5-13-10-4-3-8(12)7-9(10)11/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline?
2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 278.19 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 28938776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).