5-bromo-4-fluoro-2-prop-1-en-2-ylaniline

C9H9BrFN — CID 162381660

IUPAC5-bromo-4-fluoro-2-prop-1-en-2-ylaniline
SMILESC=C(C)c1cc(F)c(Br)cc1N
InChIInChI=1S/C9H9BrFN/c1-5(2)6-3-8(11)7(10)4-9(6)12/h3-4H,1,12H2,2H3
InChIKeyFATROBJIVJNJOV-UHFFFAOYSA-N
MW230.08 g/mol
LogP3.20
Rot. Bonds1

About 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline

5-bromo-4-fluoro-2-prop-1-en-2-ylaniline (PubChem CID 162381660) has the molecular formula C9H9BrFN and a molecular weight of 230.08 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-prop-1-en-2-ylaniline
PubChem CID162381660
Molecular FormulaC9H9BrFN
Molecular Weight230.08 g/mol
Exact Mass228.99
IUPAC Name5-bromo-4-fluoro-2-prop-1-en-2-ylaniline
SMILESC=C(C)c1cc(F)c(Br)cc1N
InChIInChI=1S/C9H9BrFN/c1-5(2)6-3-8(11)7(10)4-9(6)12/h3-4H,1,12H2,2H3
InChIKeyFATROBJIVJNJOV-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.08
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline?
The IUPAC name of 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline (CID 162381660) is 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline?
The canonical SMILES for 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline is C=C(C)c1cc(F)c(Br)cc1N.
What is the InChIKey of 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline?
The InChIKey is FATROBJIVJNJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN/c1-5(2)6-3-8(11)7(10)4-9(6)12/h3-4H,1,12H2,2H3.
What are the key properties of 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline?
5-bromo-4-fluoro-2-prop-1-en-2-ylaniline has a molecular weight of 230.08 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-prop-1-en-2-ylaniline is sourced from PubChem (CID 162381660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).