5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline

C11H13BrFN — CID 114472052

IUPAC5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFN/c1-8(2)5-6-14-11-7-9(12)3-4-10(11)13/h3-4,7,14H,1,5-6H2,2H3
InChIKeyLMGCUVCNLBODEG-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.97
Rot. Bonds4

About 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline

5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline (PubChem CID 114472052) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline
PubChem CID114472052
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline
SMILESC=C(C)CCNc1cc(Br)ccc1F
InChIInChI=1S/C11H13BrFN/c1-8(2)5-6-14-11-7-9(12)3-4-10(11)13/h3-4,7,14H,1,5-6H2,2H3
InChIKeyLMGCUVCNLBODEG-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.97
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

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5-bromo-4-fluoro-2-methyl-N-(3-methylbut-3-enyl)aniline
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1-N-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
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5-bromo-2-fluoro-N-(4-methylpentyl)aniline
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5-bromo-2-fluoro-N-(2-propan-2-yloxyethyl)aniline
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2-[(5-bromo-2-fluoroanilino)methyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline?
The IUPAC name of 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline (CID 114472052) is 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline is C=C(C)CCNc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline?
The InChIKey is LMGCUVCNLBODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-8(2)5-6-14-11-7-9(12)3-4-10(11)13/h3-4,7,14H,1,5-6H2,2H3.
What are the key properties of 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline?
5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline has a molecular weight of 258.13 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(3-methylbut-3-enyl)aniline is sourced from PubChem (CID 114472052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).