5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline

C10H10BrF2N — CID 107899325

IUPAC5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline
SMILESC/C=C/CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C10H10BrF2N/c1-2-3-4-14-10-5-7(11)8(12)6-9(10)13/h2-3,5-6,14H,4H2,1H3/b3-2+
InChIKeyMPPQMIVSEIQAGP-NSCUHMNNSA-N
MW262.10 g/mol
LogP3.72
Rot. Bonds3

About 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline

5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline (PubChem CID 107899325) has the molecular formula C10H10BrF2N and a molecular weight of 262.10 g/mol. Its IUPAC name is 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline
PubChem CID107899325
Molecular FormulaC10H10BrF2N
Molecular Weight262.10 g/mol
Exact Mass261.00
IUPAC Name5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline
SMILESC/C=C/CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C10H10BrF2N/c1-2-3-4-14-10-5-7(11)8(12)6-9(10)13/h2-3,5-6,14H,4H2,1H3/b3-2+
InChIKeyMPPQMIVSEIQAGP-NSCUHMNNSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2,4-difluoro-N-prop-2-enylaniline
CID 102847120
3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline
CID 107899240
2-bromo-N-[(E)-but-2-enyl]aniline
CID 12064676
5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline
CID 102853522
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
5-bromo-2,4-difluoro-N-(2-propoxyethyl)aniline
CID 106452646
5-bromo-2,4-difluoro-N-(2-methylpentyl)aniline
CID 102852837
5-bromo-2,4-difluoro-N-(thiophen-2-ylmethyl)aniline
CID 102852659
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
4-[[(E)-but-2-enyl]amino]-3-fluoro-N-methylbenzamide;ethane
CID 178011522
5-bromo-2,4-difluoro-N-(2-phenylpropyl)aniline
CID 102853196

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline (CID 107899325) is 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline is C/C=C/CNc1cc(Br)c(F)cc1F.
What is the InChIKey of 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline?
The InChIKey is MPPQMIVSEIQAGP-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10BrF2N/c1-2-3-4-14-10-5-7(11)8(12)6-9(10)13/h2-3,5-6,14H,4H2,1H3/b3-2+.
What are the key properties of 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline?
5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline has a molecular weight of 262.10 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline is sourced from PubChem (CID 107899325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).