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

C11H15BrFNO — CID 115776909

IUPAC3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
SMILESCOCCCCNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO/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
InChIKeyQUSMKOUEZODYGN-UHFFFAOYSA-N
MW276.15 g/mol
LogP3.43
Rot. Bonds6

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

3-bromo-4-fluoro-N-(4-methoxybutyl)aniline (PubChem CID 115776909) has the molecular formula C11H15BrFNO and a molecular weight of 276.15 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(4-methoxybutyl)aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
PubChem CID115776909
Molecular FormulaC11H15BrFNO
Molecular Weight276.15 g/mol
Exact Mass275.03
IUPAC Name3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
SMILESCOCCCCNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H15BrFNO/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
InChIKeyQUSMKOUEZODYGN-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 53.43
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-(4-methoxybutyl)-4-methylaniline
CID 115776882
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
3-bromo-4-fluoro-N-propylaniline
CID 104776158
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
N-(3-bromo-4-fluorophenyl)-3-methoxypropane-1-sulfonamide
CID 104779607
5-chloro-2-fluoro-N-(4-methoxybutyl)aniline
CID 115735656
3,4-difluoro-N-(2-methoxyethyl)aniline
CID 28579883
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494
2,3,4-trifluoro-N-(4-methoxybutyl)aniline
CID 115735659

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(4-methoxybutyl)aniline?
The IUPAC name of 3-bromo-4-fluoro-N-(4-methoxybutyl)aniline (CID 115776909) is 3-bromo-4-fluoro-N-(4-methoxybutyl)aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-(4-methoxybutyl)aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-(4-methoxybutyl)aniline is COCCCCNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(4-methoxybutyl)aniline?
The InChIKey is QUSMKOUEZODYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO/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-methoxybutyl)aniline?
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline has a molecular weight of 276.15 g/mol, XLogP of 3.43, 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-methoxybutyl)aniline is sourced from PubChem (CID 115776909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).