1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine

C13H18BrF2NO — CID 114166303

IUPAC1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine
SMILESCCOC(C)(C)C(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2NO/c1-4-18-13(2,3)11(17)7-8-10(15)6-5-9(14)12(8)16/h5-6,11H,4,7,17H2,1-3H3
InChIKeyLHOCAWRUVMRMHU-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.41
Rot. Bonds5

About 1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine

1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine (PubChem CID 114166303) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine
PubChem CID114166303
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine
SMILESCCOC(C)(C)C(N)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C13H18BrF2NO/c1-4-18-13(2,3)11(17)7-8-10(15)6-5-9(14)12(8)16/h5-6,11H,4,7,17H2,1-3H3
InChIKeyLHOCAWRUVMRMHU-UHFFFAOYSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylpentan-2-ol
CID 106266621
[1-(3-bromo-2,6-difluorophenyl)-3-methoxy-3-methylbutan-2-yl]hydrazine
CID 106271060
1-(3-bromo-2,6-difluorophenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 106267860
1-(4-chlorophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 116726294
1-(3-bromo-2,6-difluorophenyl)decan-2-amine
CID 106274012
1-(3-bromo-2,6-difluorophenyl)octan-2-amine
CID 106274291
1-(3-bromo-2,6-difluorophenyl)-4-propoxybutan-2-amine
CID 106274256
1-(3-bromo-2,6-difluorophenyl)-3-methoxyhexan-2-amine
CID 106268510
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489
1-(3-bromo-2,6-difluorophenyl)-5,5,5-trifluoropentan-2-amine
CID 106268059
2-(3-bromo-2,6-difluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanamine
CID 106268649

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine (CID 114166303) is 1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine is CCOC(C)(C)C(N)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine?
The InChIKey is LHOCAWRUVMRMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-4-18-13(2,3)11(17)7-8-10(15)6-5-9(14)12(8)16/h5-6,11H,4,7,17H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine?
1-(3-bromo-2,6-difluorophenyl)-3-ethoxy-3-methylbutan-2-amine has a molecular weight of 322.19 g/mol, XLogP of 3.41, 5 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)-3-ethoxy-3-methylbutan-2-amine is sourced from PubChem (CID 114166303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).