1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine

C13H18BrF2NO — CID 114166240

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine
SMILESCCNC(Cc1c(F)ccc(Br)c1F)C(C)OC
InChIInChI=1S/C13H18BrF2NO/c1-4-17-12(8(2)18-3)7-9-11(15)6-5-10(14)13(9)16/h5-6,8,12,17H,4,7H2,1-3H3
InChIKeyLYXJTXYADZXXQX-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.28
Rot. Bonds6

About 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine

1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine (PubChem CID 114166240) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine
PubChem CID114166240
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine
SMILESCCNC(Cc1c(F)ccc(Br)c1F)C(C)OC
InChIInChI=1S/C13H18BrF2NO/c1-4-17-12(8(2)18-3)7-9-11(15)6-5-10(14)13(9)16/h5-6,8,12,17H,4,7H2,1-3H3
InChIKeyLYXJTXYADZXXQX-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-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-dimethoxy-N-methylpropan-2-amine
CID 106268006
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 106268490
[3-(3-bromo-2,6-difluorophenyl)-1,1-dimethoxypropan-2-yl]hydrazine
CID 106271065
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 106274060
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methylsulfonylpropan-2-amine
CID 106274146
[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
2-(3-bromo-2,6-difluorophenyl)-N-ethyl-1-(2-methylphenyl)ethanamine
CID 106266939
2-(3-bromo-2,6-difluorophenyl)-1-cycloheptyl-N-ethylethanamine
CID 106267625
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 106267048
1-(3-bromo-2,6-difluorophenyl)-3-methoxyhexan-2-amine
CID 106268510
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine (CID 114166240) is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine is CCNC(Cc1c(F)ccc(Br)c1F)C(C)OC.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine?
The InChIKey is LYXJTXYADZXXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-4-17-12(8(2)18-3)7-9-11(15)6-5-10(14)13(9)16/h5-6,8,12,17H,4,7H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine has a molecular weight of 322.19 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3-methoxybutan-2-amine is sourced from PubChem (CID 114166240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).