N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine

C12H15BrFN — CID 66047118

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine
SMILESC=C(CC)CNCc1cc(F)ccc1Br
InChIInChI=1S/C12H15BrFN/c1-3-9(2)7-15-8-10-6-11(14)4-5-12(10)13/h4-6,15H,2-3,7-8H2,1H3
InChIKeyZWQJXIBTIRINJM-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.64
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine

N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine (PubChem CID 66047118) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine
PubChem CID66047118
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine
SMILESC=C(CC)CNCc1cc(F)ccc1Br
InChIInChI=1S/C12H15BrFN/c1-3-9(2)7-15-8-10-6-11(14)4-5-12(10)13/h4-6,15H,2-3,7-8H2,1H3
InChIKeyZWQJXIBTIRINJM-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-2-methylidenebutan-1-amine
CID 66045694
2-[(2-bromo-5-fluorophenyl)methylamino]-N,N-dimethylacetamide
CID 43310970
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724
2-[(2-bromo-5-fluorophenyl)methylamino]-N-cycloheptylacetamide
CID 62575274
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
3-[(2-bromo-5-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 65036447
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115767644
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324433

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine (CID 66047118) is N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine is C=C(CC)CNCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine?
The InChIKey is ZWQJXIBTIRINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-3-9(2)7-15-8-10-6-11(14)4-5-12(10)13/h4-6,15H,2-3,7-8H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine has a molecular weight of 272.16 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine is sourced from PubChem (CID 66047118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).