3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline

C10H9BrFN — CID 145171235

IUPAC3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline
SMILESC=CC(=C)Nc1cccc(Br)c1F
InChIInChI=1S/C10H9BrFN/c1-3-7(2)13-9-6-4-5-8(11)10(9)12/h3-6,13H,1-2H2
InChIKeyQLIJEWCJRDQSLX-UHFFFAOYSA-N
MW242.09 g/mol
LogP3.70
Rot. Bonds3

About 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline

3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline (PubChem CID 145171235) has the molecular formula C10H9BrFN and a molecular weight of 242.09 g/mol. Its IUPAC name is 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline
PubChem CID145171235
Molecular FormulaC10H9BrFN
Molecular Weight242.09 g/mol
Exact Mass240.99
IUPAC Name3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline
SMILESC=CC(=C)Nc1cccc(Br)c1F
InChIInChI=1S/C10H9BrFN/c1-3-7(2)13-9-6-4-5-8(11)10(9)12/h3-6,13H,1-2H2
InChIKeyQLIJEWCJRDQSLX-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 135378596
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2-bromo-N-(2-fluoro-3-methylphenyl)benzamide
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1-(2-bromo-6-fluorophenyl)prop-2-en-1-one
CID 114885459
1-(3-bromo-2-fluorophenyl)prop-2-en-1-amine
CID 103692976
3-bromo-2-fluoro-N-(3-fluoro-2-methylphenyl)benzamide
CID 106544652
1-bromo-2-fluoro-3-[(1E)-1-nitrosobuta-1,3-dienyl]benzene
CID 123666784
CID 123325049
CID 123325049
3-bromo-N-[2-(dimethylamino)phenyl]-2-fluorobenzamide
CID 106544738
3-bromo-N-[2-(chloromethyl)phenyl]-2-fluorobenzamide
CID 107956658
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline?
The IUPAC name of 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline (CID 145171235) is 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline.
What is the SMILES notation for 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline?
The canonical SMILES for 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline is C=CC(=C)Nc1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline?
The InChIKey is QLIJEWCJRDQSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN/c1-3-7(2)13-9-6-4-5-8(11)10(9)12/h3-6,13H,1-2H2.
What are the key properties of 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline?
3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline has a molecular weight of 242.09 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-buta-1,3-dien-2-yl-2-fluoroaniline is sourced from PubChem (CID 145171235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).