N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine

C12H15BrFN — CID 103528017

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFN/c1-9(2)5-6-15-8-10-3-4-11(13)7-12(10)14/h3-5,7,15H,6,8H2,1-2H3
InChIKeyWKYPCMAJPKAFBN-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.64
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine

N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 103528017) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine
PubChem CID103528017
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFN/c1-9(2)5-6-15-8-10-3-4-11(13)7-12(10)14/h3-5,7,15H,6,8H2,1-2H3
InChIKeyWKYPCMAJPKAFBN-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180138
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
3-[(4-bromo-2-fluorophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103911918
N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropylmethanamine
CID 43364189
1-(4-bromo-2-fluorophenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 64681971
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106263936
5-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylpent-3-en-1-amine
CID 79599622
N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 114164302
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
2-(4-bromo-2-fluorophenyl)-N-methylacetamide
CID 71270704

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine (CID 103528017) is N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is WKYPCMAJPKAFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-9(2)5-6-15-8-10-3-4-11(13)7-12(10)14/h3-5,7,15H,6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine?
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 272.16 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103528017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).