2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline

C10H13BrFNS — CID 107597873

IUPAC2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1c(F)cccc1Br
InChIInChI=1S/C10H13BrFNS/c1-14-7-3-6-13-10-8(11)4-2-5-9(10)12/h2,4-5,13H,3,6-7H2,1H3
InChIKeyZFIWDMBAQPVEKH-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.75
Rot. Bonds5

About 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline

2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline (PubChem CID 107597873) has the molecular formula C10H13BrFNS and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline
PubChem CID107597873
Molecular FormulaC10H13BrFNS
Molecular Weight278.19 g/mol
Exact Mass276.99
IUPAC Name2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1c(F)cccc1Br
InChIInChI=1S/C10H13BrFNS/c1-14-7-3-6-13-10-8(11)4-2-5-9(10)12/h2,4-5,13H,3,6-7H2,1H3
InChIKeyZFIWDMBAQPVEKH-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

2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
CID 81310343
2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline
CID 82818042
2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 115679118
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline
CID 107597741
N,N'-bis(2,6-difluorophenyl)propane-1,3-diamine
CID 22968008
N-[2-(2-bromo-6-fluoroanilino)ethyl]acetamide
CID 107599336
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
2-bromo-6-fluoro-N-(2-thiophen-2-ylethyl)aniline
CID 107599377
2-bromo-6-fluoro-N-methylaniline
CID 21161540
(2R)-1-(2-bromo-6-fluoroanilino)propan-2-ol
CID 107599492
3-(2-bromo-6-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 107599328

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline (CID 107597873) is 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1c(F)cccc1Br.
What is the InChIKey of 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is ZFIWDMBAQPVEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNS/c1-14-7-3-6-13-10-8(11)4-2-5-9(10)12/h2,4-5,13H,3,6-7H2,1H3.
What are the key properties of 2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline?
2-bromo-6-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-6-fluoro-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 107597873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).