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

C12H14BrF2NO — CID 106267560

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine
SMILESNC(Cc1c(F)ccc(Br)c1F)C1CCCO1
InChIInChI=1S/C12H14BrF2NO/c13-8-3-4-9(14)7(12(8)15)6-10(16)11-2-1-5-17-11/h3-4,10-11H,1-2,5-6,16H2
InChIKeyAKHNYXJCSJLFPI-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.78
Rot. Bonds3

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

2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine (PubChem CID 106267560) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine
PubChem CID106267560
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine
SMILESNC(Cc1c(F)ccc(Br)c1F)C1CCCO1
InChIInChI=1S/C12H14BrF2NO/c13-8-3-4-9(14)7(12(8)15)6-10(16)11-2-1-5-17-11/h3-4,10-11H,1-2,5-6,16H2
InChIKeyAKHNYXJCSJLFPI-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.78
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

2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 114167013
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
N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine
CID 106944673
[2-(3-bromo-2,6-difluorophenyl)-1-(2-methyloxolan-3-yl)ethyl]hydrazine
CID 106271487
2-(3-bromo-2,6-difluorophenyl)-1-(1-methoxycyclobutyl)ethanamine
CID 106268473
2-(2-bromo-5-fluorophenyl)-1-(oxolan-2-yl)ethanol
CID 65331133
[1-(3-bromo-2,6-difluorophenyl)-4-cyclopentylbutan-2-yl]hydrazine
CID 106271862
3-[(3-bromo-2,6-difluorophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 106273565
2-(3-bromo-2,6-difluorophenyl)-1-(5-methyloxolan-2-yl)ethanol
CID 106265571
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471
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-(oxolan-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine (CID 106267560) is 2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine is NC(Cc1c(F)ccc(Br)c1F)C1CCCO1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine?
The InChIKey is AKHNYXJCSJLFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c13-8-3-4-9(14)7(12(8)15)6-10(16)11-2-1-5-17-11/h3-4,10-11H,1-2,5-6,16H2.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine?
2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine has a molecular weight of 306.15 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 106267560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).