5-bromo-2,4-difluoro-N-prop-2-enylaniline

C9H8BrF2N — CID 102847120

IUPAC5-bromo-2,4-difluoro-N-prop-2-enylaniline
SMILESC=CCNc1cc(Br)c(F)cc1F
InChIInChI=1S/C9H8BrF2N/c1-2-3-13-9-4-6(10)7(11)5-8(9)12/h2,4-5,13H,1,3H2
InChIKeyATPWHCZCDOJNMT-UHFFFAOYSA-N
MW248.07 g/mol
LogP3.33
Rot. Bonds3

About 5-bromo-2,4-difluoro-N-prop-2-enylaniline

5-bromo-2,4-difluoro-N-prop-2-enylaniline (PubChem CID 102847120) has the molecular formula C9H8BrF2N and a molecular weight of 248.07 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-prop-2-enylaniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-prop-2-enylaniline
PubChem CID102847120
Molecular FormulaC9H8BrF2N
Molecular Weight248.07 g/mol
Exact Mass246.98
IUPAC Name5-bromo-2,4-difluoro-N-prop-2-enylaniline
SMILESC=CCNc1cc(Br)c(F)cc1F
InChIInChI=1S/C9H8BrF2N/c1-2-3-13-9-4-6(10)7(11)5-8(9)12/h2,4-5,13H,1,3H2
InChIKeyATPWHCZCDOJNMT-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 53.33
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'}

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Related Compounds

5-bromo-N-[(E)-but-2-enyl]-2,4-difluoroaniline
CID 107899325
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
5-bromo-2,4-difluoro-N-(3-fluoropropyl)aniline
CID 102853522
4-bromo-2,6-difluoro-N-prop-2-enylaniline
CID 65469758
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
2-amino-N-(5-bromo-2,4-difluorophenyl)pent-4-enamide
CID 102853712
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646
5-chloro-2,3-difluoro-N-prop-2-enylaniline
CID 130606522
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106709680

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-prop-2-enylaniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-prop-2-enylaniline (CID 102847120) is 5-bromo-2,4-difluoro-N-prop-2-enylaniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-prop-2-enylaniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-prop-2-enylaniline is C=CCNc1cc(Br)c(F)cc1F.
What is the InChIKey of 5-bromo-2,4-difluoro-N-prop-2-enylaniline?
The InChIKey is ATPWHCZCDOJNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2N/c1-2-3-13-9-4-6(10)7(11)5-8(9)12/h2,4-5,13H,1,3H2.
What are the key properties of 5-bromo-2,4-difluoro-N-prop-2-enylaniline?
5-bromo-2,4-difluoro-N-prop-2-enylaniline has a molecular weight of 248.07 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-prop-2-enylaniline is sourced from PubChem (CID 102847120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).