2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine

C12H14BrF2NO2 — CID 114167013

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine
SMILESNC(Cc1c(F)ccc(Br)c1F)C1COCCO1
InChIInChI=1S/C12H14BrF2NO2/c13-8-1-2-9(14)7(12(8)15)5-10(16)11-6-17-3-4-18-11/h1-2,10-11H,3-6,16H2
InChIKeyKVHCAVSLMUCCLI-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.01
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine

2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine (PubChem CID 114167013) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine
PubChem CID114167013
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine
SMILESNC(Cc1c(F)ccc(Br)c1F)C1COCCO1
InChIInChI=1S/C12H14BrF2NO2/c13-8-1-2-9(14)7(12(8)15)5-10(16)11-6-17-3-4-18-11/h1-2,10-11H,3-6,16H2
InChIKeyKVHCAVSLMUCCLI-UHFFFAOYSA-N
XLogP2.01
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine
CID 106267560
2-(2,5-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 65350986
1-(3-bicyclo[3.1.0]hexanyl)-2-(3-bromo-2,6-difluorophenyl)ethanamine
CID 106273642
2-(3-bromo-2,6-difluorophenyl)-1-(2-methylcyclopropyl)ethanamine
CID 106267698
2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 65352974
1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65351095
1-(3-bromo-2,6-difluorophenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 106267860
2-(3-bromo-2,6-difluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanamine
CID 106268649
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471
[2-(3-bromo-2,6-difluorophenyl)-1-(2-methyloxolan-3-yl)ethyl]hydrazine
CID 106271487
1-(1,4-dioxan-2-yl)-2-(3-methoxyphenyl)ethanamine
CID 65352870
2-(3-bromo-2,6-difluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 106266780

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine (CID 114167013) is 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine is NC(Cc1c(F)ccc(Br)c1F)C1COCCO1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine?
The InChIKey is KVHCAVSLMUCCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c13-8-1-2-9(14)7(12(8)15)5-10(16)11-6-17-3-4-18-11/h1-2,10-11H,3-6,16H2.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine?
2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine has a molecular weight of 322.15 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine is sourced from PubChem (CID 114167013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).