1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine

C12H14BrF2N — CID 105004849

IUPAC1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2N/c1-7(2)4-11(16-3)12-9(14)5-8(13)6-10(12)15/h4-6,11,16H,1-3H3
InChIKeySMXBDGOKONEGDP-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.95
Rot. Bonds3

About 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine

1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine (PubChem CID 105004849) has the molecular formula C12H14BrF2N and a molecular weight of 290.15 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine
PubChem CID105004849
Molecular FormulaC12H14BrF2N
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2N/c1-7(2)4-11(16-3)12-9(14)5-8(13)6-10(12)15/h4-6,11,16H,1-3H3
InChIKeySMXBDGOKONEGDP-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.95
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

1-(4-bromo-2,6-difluorophenyl)-N,2-dimethylprop-2-en-1-amine
CID 105005497
1-(4-bromo-2,6-difluorophenyl)-N-ethylprop-2-en-1-amine
CID 105000917
1-(4-bromo-2,6-difluorophenyl)-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 115851692
1-(4-bromo-2-fluorophenyl)-3-methylbut-2-en-1-ol
CID 79190789
methyl (2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)acetate;hydrochloride
CID 171226301
1-(4-bromo-2,6-difluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 115797203
1-(4-bromo-2,6-difluorophenyl)ethanamine
CID 67403497
1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine
CID 107985160
N,3-dimethyl-1-(5-methylfuran-3-yl)but-2-en-1-amine
CID 105004467
1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine
CID 105004964
(1S)-1-amino-1-(4-bromo-2,6-difluorophenyl)propan-2-ol
CID 130722751
1-(4-bromo-2,6-difluorophenyl)-N-methyloct-7-en-1-amine
CID 107012101

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine (CID 105004849) is 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine is CNC(C=C(C)C)c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine?
The InChIKey is SMXBDGOKONEGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N/c1-7(2)4-11(16-3)12-9(14)5-8(13)6-10(12)15/h4-6,11,16H,1-3H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine?
1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine has a molecular weight of 290.15 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-N,3-dimethylbut-2-en-1-amine is sourced from PubChem (CID 105004849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).