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

C10H13BrFNS — CID 28614065

IUPAC4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFNS/c1-14-6-2-5-13-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyAXGXRHIZKKXEJY-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.75
Rot. Bonds5

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

4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline (PubChem CID 28614065) has the molecular formula C10H13BrFNS and a molecular weight of 278.19 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline
PubChem CID28614065
Molecular FormulaC10H13BrFNS
Molecular Weight278.19 g/mol
Exact Mass276.99
IUPAC Name4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFNS/c1-14-6-2-5-13-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyAXGXRHIZKKXEJY-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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Related Compounds

Benzenamine, 4-bromo-N-methyl-
CID 2757052
4-bromo-2-fluoro-N-methylaniline
CID 21161229
N-(4-bromophenyl)-N',N'-diethylpropane-1,3-diamine
CID 44399278
4-bromo-N-ethylaniline
CID 11745656
4-bromo-N-(thiophen-2-ylmethyl)aniline
CID 961585
4-Bromo-N-ethyl-2-fluorobenzenamine
CID 28446637
4-bromo-N-cyclopropylaniline
CID 12100571
4-bromo-N-(2,2,2-trifluoroethyl)aniline
CID 28581125
4-bromo-2-fluoro-N-methylaniline hydrochloride
CID 45792032
4-Bromo-N-ethyl-2-fluoroaniline hydrochloride
CID 53216870
4-bromo-N-cyclobutylaniline
CID 61779086
(4-Bromophenyl)isopropylamine hydrobromide
CID 75531503

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline (CID 28614065) is 4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is AXGXRHIZKKXEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNS/c1-14-6-2-5-13-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline?
4-bromo-2-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 4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 28614065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).