N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine

C13H17BrFNO2 — CID 63098308

IUPACN-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine
SMILESFc1ccc(OCCNC2CCOCC2)c(Br)c1
InChIInChI=1S/C13H17BrFNO2/c14-12-9-10(15)1-2-13(12)18-8-5-16-11-3-6-17-7-4-11/h1-2,9,11,16H,3-8H2
InChIKeyVUGVQMYDVUREEN-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.74
Rot. Bonds5

About N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine

N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine (PubChem CID 63098308) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine
PubChem CID63098308
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine
SMILESFc1ccc(OCCNC2CCOCC2)c(Br)c1
InChIInChI=1S/C13H17BrFNO2/c14-12-9-10(15)1-2-13(12)18-8-5-16-11-3-6-17-7-4-11/h1-2,9,11,16H,3-8H2
InChIKeyVUGVQMYDVUREEN-UHFFFAOYSA-N
XLogP2.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-difluorophenoxy)ethyl]cyclopentanamine
CID 62570847
N-[2-(2,5-dimethylphenoxy)ethyl]oxan-4-amine
CID 63099519
N-[3-(2-chloro-4-fluorophenoxy)propyl]cyclopentanamine
CID 62598567
N-[2-(4-chloronaphthalen-1-yl)oxyethyl]oxan-4-amine
CID 63099179
N-[2-(4-chloro-3-fluorophenoxy)ethyl]oxan-4-amine
CID 82727303
N-[2-(6-bromonaphthalen-2-yl)oxyethyl]oxan-4-amine
CID 63100210
N-[3-(2-bromo-4-methylphenoxy)propyl]cyclopentanamine
CID 62598188
N-[2-(2,6-dimethoxyphenoxy)ethyl]oxan-4-amine
CID 63097957
2-[3-(2-bromo-4-fluorophenoxy)propyl]oxolane
CID 65161375
N-[2-(2-chloro-6-fluorophenoxy)ethyl]oxan-4-amine
CID 83051103
1-(2-bromo-4-fluorophenoxy)-3-(oxan-4-yloxy)propan-2-ol
CID 109414106
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine?
The IUPAC name of N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine (CID 63098308) is N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine.
What is the SMILES notation for N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine?
The canonical SMILES for N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine is Fc1ccc(OCCNC2CCOCC2)c(Br)c1.
What is the InChIKey of N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine?
The InChIKey is VUGVQMYDVUREEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c14-12-9-10(15)1-2-13(12)18-8-5-16-11-3-6-17-7-4-11/h1-2,9,11,16H,3-8H2.
What are the key properties of N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine?
N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine has a molecular weight of 318.19 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-fluorophenoxy)ethyl]oxan-4-amine is sourced from PubChem (CID 63098308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).