3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline

C10H11BrFNO — CID 107898603

IUPAC3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline
SMILESC/C=C/COc1c(N)cc(F)cc1Br
InChIInChI=1S/C10H11BrFNO/c1-2-3-4-14-10-8(11)5-7(12)6-9(10)13/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeyHXSVSNUPYXFAEX-NSCUHMNNSA-N
MW260.11 g/mol
LogP3.13
Rot. Bonds3

About 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline

3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline (PubChem CID 107898603) has the molecular formula C10H11BrFNO and a molecular weight of 260.11 g/mol. Its IUPAC name is 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline.

Molecular Properties

Compound Name3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline
PubChem CID107898603
Molecular FormulaC10H11BrFNO
Molecular Weight260.11 g/mol
Exact Mass259.00
IUPAC Name3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline
SMILESC/C=C/COc1c(N)cc(F)cc1Br
InChIInChI=1S/C10H11BrFNO/c1-2-3-4-14-10-8(11)5-7(12)6-9(10)13/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeyHXSVSNUPYXFAEX-NSCUHMNNSA-N
XLogP3.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline
CID 80698590
5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
CID 107898644
3-bromo-5-fluoro-2-(2-propoxyethoxy)aniline
CID 106449299
3-(2-amino-6-bromo-4-fluorophenoxy)-N-methylpropanamide
CID 62326726
3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline
CID 114200008
3-bromo-5-fluoro-2-[(4-methylphenyl)methoxy]aniline
CID 43379387
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
CID 113326202
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
3-bromo-5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 43379351
3-bromo-2-[(2-bromophenyl)methoxy]-5-fluoroaniline
CID 43379358
3-(2-amino-6-bromo-4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 62622876
2-(2-amino-6-bromo-4-fluorophenoxy)-N,N-diethylacetamide
CID 43379393

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline?
The IUPAC name of 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline (CID 107898603) is 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline.
What is the SMILES notation for 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline?
The canonical SMILES for 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline is C/C=C/COc1c(N)cc(F)cc1Br.
What is the InChIKey of 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline?
The InChIKey is HXSVSNUPYXFAEX-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11BrFNO/c1-2-3-4-14-10-8(11)5-7(12)6-9(10)13/h2-3,5-6H,4,13H2,1H3/b3-2+.
What are the key properties of 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline?
3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline has a molecular weight of 260.11 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline is sourced from PubChem (CID 107898603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).