3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine

C12H16BrF2NO2 — CID 106268006

IUPAC3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine
SMILESCNC(Cc1c(F)ccc(Br)c1F)C(OC)OC
InChIInChI=1S/C12H16BrF2NO2/c1-16-10(12(17-2)18-3)6-7-9(14)5-4-8(13)11(7)15/h4-5,10,12,16H,6H2,1-3H3
InChIKeyLVYCTLXLIYIRIN-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.48
Rot. Bonds6

About 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine

3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine (PubChem CID 106268006) has the molecular formula C12H16BrF2NO2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine
PubChem CID106268006
Molecular FormulaC12H16BrF2NO2
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC Name3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine
SMILESCNC(Cc1c(F)ccc(Br)c1F)C(OC)OC
InChIInChI=1S/C12H16BrF2NO2/c1-16-10(12(17-2)18-3)6-7-9(14)5-4-8(13)11(7)15/h4-5,10,12,16H,6H2,1-3H3
InChIKeyLVYCTLXLIYIRIN-UHFFFAOYSA-N
XLogP2.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 106271065
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 106267048
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine
CID 114166240
2-(3-bromo-2,6-difluorophenyl)-1-(1-methoxycyclobutyl)-N-methylethanamine
CID 106268475
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 106268490
[1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-yl]hydrazine
CID 106270740
3-(3-bromo-2,6-difluorophenyl)-1-cyclopropyl-1-methoxy-N-propylpropan-2-amine
CID 106268545
1-(3-bromo-2,6-difluorophenyl)-N-methylhexan-2-amine
CID 114166237
2-(3-bromo-2,6-difluorophenyl)-1-(3-methoxythiophen-2-yl)-N-methylethanamine
CID 106274257
[1-(3-bromo-2,6-difluorophenyl)-3-methoxy-3-methylbutan-2-yl]hydrazine
CID 106271060
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573
1-(3-bromo-2,6-difluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 106268855

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine?
The IUPAC name of 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine (CID 106268006) is 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine.
What is the SMILES notation for 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine?
The canonical SMILES for 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine is CNC(Cc1c(F)ccc(Br)c1F)C(OC)OC.
What is the InChIKey of 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine?
The InChIKey is LVYCTLXLIYIRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2/c1-16-10(12(17-2)18-3)6-7-9(14)5-4-8(13)11(7)15/h4-5,10,12,16H,6H2,1-3H3.
What are the key properties of 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine?
3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine has a molecular weight of 324.17 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxy-N-methylpropan-2-amine is sourced from PubChem (CID 106268006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).