N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine

C12H14BrF2N — CID 106263936

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2N/c1-8(2)5-6-16-7-9-11(14)4-3-10(13)12(9)15/h3-5,16H,6-7H2,1-2H3
InChIKeyFDCZMUXFJSLBNM-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.78
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 106263936) has the molecular formula C12H14BrF2N and a molecular weight of 290.15 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine
PubChem CID106263936
Molecular FormulaC12H14BrF2N
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H14BrF2N/c1-8(2)5-6-16-7-9-11(14)4-3-10(13)12(9)15/h3-5,16H,6-7H2,1-2H3
InChIKeyFDCZMUXFJSLBNM-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
4-[(3-bromo-2,6-difluorophenyl)methylamino]butan-2-ol
CID 106263499
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 106263727
2-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dimethylhydrazine
CID 106263667
2-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106263498
3-[(3-bromo-2,6-difluorophenyl)methylamino]-N,N-dimethylpropanamide
CID 106263370
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 114165735
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylsulfonylethanamine
CID 106263872
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine
CID 114165733

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine (CID 106263936) is N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is FDCZMUXFJSLBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N/c1-8(2)5-6-16-7-9-11(14)4-3-10(13)12(9)15/h3-5,16H,6-7H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 290.15 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 106263936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).