3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline

C10H11BrFN — CID 107899240

IUPAC3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline
SMILESC/C=C/CNc1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h2-5,7,13H,6H2,1H3/b3-2+
InChIKeyNPSNVMCWCONXCP-NSCUHMNNSA-N
MW244.11 g/mol
LogP3.58
Rot. Bonds3

About 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline

3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline (PubChem CID 107899240) has the molecular formula C10H11BrFN and a molecular weight of 244.11 g/mol. Its IUPAC name is 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline
PubChem CID107899240
Molecular FormulaC10H11BrFN
Molecular Weight244.11 g/mol
Exact Mass243.01
IUPAC Name3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline
SMILESC/C=C/CNc1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h2-5,7,13H,6H2,1H3/b3-2+
InChIKeyNPSNVMCWCONXCP-NSCUHMNNSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
CID 107900308
3-bromo-4-fluoro-N-propylaniline
CID 104776158
5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline
CID 107899325
N-[(E)-but-2-enyl]-4-chloroaniline
CID 10821279
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
2-bromo-N-[(E)-but-2-enyl]-5-fluoroaniline
CID 107899369
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
3-bromo-4-fluoro-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 104775708
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
CID 103266451
3-bromo-4-fluoro-N-pentan-3-ylaniline
CID 104776153

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline (CID 107899240) is 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline is C/C=C/CNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline?
The InChIKey is NPSNVMCWCONXCP-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11BrFN/c1-2-3-6-13-8-4-5-10(12)9(11)7-8/h2-5,7,13H,6H2,1H3/b3-2+.
What are the key properties of 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline?
3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline has a molecular weight of 244.11 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline is sourced from PubChem (CID 107899240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).