3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline

C11H13BrFN — CID 107900308

IUPAC3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
SMILESCC(C)=CCNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H13BrFN/c1-8(2)5-6-14-9-3-4-11(13)10(12)7-9/h3-5,7,14H,6H2,1-2H3
InChIKeyHCOGFBCEMLKGIX-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.97
Rot. Bonds3

About 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline

3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline (PubChem CID 107900308) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
PubChem CID107900308
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
SMILESCC(C)=CCNc1ccc(F)c(Br)c1
InChIInChI=1S/C11H13BrFN/c1-8(2)5-6-14-9-3-4-11(13)10(12)7-9/h3-5,7,14H,6H2,1-2H3
InChIKeyHCOGFBCEMLKGIX-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

3-bromo-N-[(E)-but-2-enyl]-4-fluoroaniline
CID 107899240
2-fluoro-5-(3-methylbut-2-enylamino)benzonitrile
CID 107899874
2-bromo-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188967
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528184
3-bromo-4-fluoro-N-propylaniline
CID 104776158
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188986
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
CID 103266451
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
CID 103249416
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
3,4-dimethoxy-N-(3-methylbut-2-enyl)aniline
CID 103604390

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline?
The IUPAC name of 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline (CID 107900308) is 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline is CC(C)=CCNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline?
The InChIKey is HCOGFBCEMLKGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-8(2)5-6-14-9-3-4-11(13)10(12)7-9/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline?
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline has a molecular weight of 258.13 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline is sourced from PubChem (CID 107900308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).