3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline

C11H15BrFNS — CID 103088379

IUPAC3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNS/c1-15-7-3-2-6-14-9-4-5-11(13)10(12)8-9/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyXEEIWQXMEQLLOH-UHFFFAOYSA-N
MW292.22 g/mol
LogP4.14
Rot. Bonds6

About 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline

3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103088379) has the molecular formula C11H15BrFNS and a molecular weight of 292.22 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
PubChem CID103088379
Molecular FormulaC11H15BrFNS
Molecular Weight292.22 g/mol
Exact Mass291.01
IUPAC Name3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNS/c1-15-7-3-2-6-14-9-4-5-11(13)10(12)8-9/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyXEEIWQXMEQLLOH-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.14
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

3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
3-bromo-4-fluoro-N-propylaniline
CID 104776158
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721432
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 103087246
N-(5-methylsulfanylpentyl)naphthalen-2-amine
CID 114127751
4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 43719223
2-fluoro-5-(3-methylsulfanylpropylamino)benzamide
CID 43705135
2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
CID 103087337
2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103088164

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline (CID 103088379) is 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline is CSCCCCNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is XEEIWQXMEQLLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNS/c1-15-7-3-2-6-14-9-4-5-11(13)10(12)8-9/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline?
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 292.22 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103088379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).