N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine

C19H21BrFNO2 — CID 86899764

IUPACN-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine
SMILESFc1ccc(C2(NCCOc3cccc(Br)c3)CCOCC2)cc1
InChIInChI=1S/C19H21BrFNO2/c20-16-2-1-3-18(14-16)24-13-10-22-19(8-11-23-12-9-19)15-4-6-17(21)7-5-15/h1-7,14,22H,8-13H2
InChIKeyGXFHMMLLBVFFRA-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.26
Rot. Bonds6

About N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine

N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine (PubChem CID 86899764) has the molecular formula C19H21BrFNO2 and a molecular weight of 394.28 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine
PubChem CID86899764
Molecular FormulaC19H21BrFNO2
Molecular Weight394.28 g/mol
Exact Mass393.07
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine
SMILESFc1ccc(C2(NCCOc3cccc(Br)c3)CCOCC2)cc1
InChIInChI=1S/C19H21BrFNO2/c20-16-2-1-3-18(14-16)24-13-10-22-19(8-11-23-12-9-19)15-4-6-17(21)7-5-15/h1-7,14,22H,8-13H2
InChIKeyGXFHMMLLBVFFRA-UHFFFAOYSA-N
XLogP4.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.26
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

2-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]ethoxy]ethanol
CID 111332754
N-[2-(3-bromophenoxy)ethyl]morpholin-4-amine
CID 83021921
2-[[4-(3-bromophenyl)oxan-4-yl]amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 60572748
2-[[4-(4-fluorophenyl)oxan-4-yl]amino]-1-(3-methoxyphenyl)ethanol
CID 111380854
4-(3-bromophenyl)-N-(3-methoxy-2-methylpropyl)oxan-4-amine
CID 86804392
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
CID 79769430
3-[2-(3-bromophenoxy)ethyl]-3-(chloromethyl)oxolane
CID 66033229
4-(3-bromophenyl)-N-methyloxan-4-amine
CID 83693917
4-(3-bromophenyl)-N-(2-pyrazol-1-ylethyl)oxan-4-amine
CID 86776912
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644374
4-[2-(3-bromophenoxy)ethoxy]oxane
CID 54970855
2-(3-bromophenoxy)-N-[(1-ethylcyclopropyl)methyl]ethanamine
CID 114099923

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine (CID 86899764) is N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine is Fc1ccc(C2(NCCOc3cccc(Br)c3)CCOCC2)cc1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine?
The InChIKey is GXFHMMLLBVFFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFNO2/c20-16-2-1-3-18(14-16)24-13-10-22-19(8-11-23-12-9-19)15-4-6-17(21)7-5-15/h1-7,14,22H,8-13H2.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine?
N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine has a molecular weight of 394.28 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-4-(4-fluorophenyl)oxan-4-amine is sourced from PubChem (CID 86899764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).