1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine

C13H17BrFNO2 — CID 83234335

IUPAC1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
SMILESCNCC1CCC(COc2ccc(F)c(Br)c2)O1
InChIInChI=1S/C13H17BrFNO2/c1-16-7-10-2-3-11(18-10)8-17-9-4-5-13(15)12(14)6-9/h4-6,10-11,16H,2-3,7-8H2,1H3
InChIKeyXNAOIDNBZZHYGN-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.73
Rot. Bonds5

About 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine

1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine (PubChem CID 83234335) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
PubChem CID83234335
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
SMILESCNCC1CCC(COc2ccc(F)c(Br)c2)O1
InChIInChI=1S/C13H17BrFNO2/c1-16-7-10-2-3-11(18-10)8-17-9-4-5-13(15)12(14)6-9/h4-6,10-11,16H,2-3,7-8H2,1H3
InChIKeyXNAOIDNBZZHYGN-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
CID 83134356
N-[[5-[(4-bromo-3-fluorophenoxy)methyl]oxolan-2-yl]methyl]propan-2-amine
CID 65201205
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
CID 83234496
N-[[5-[(3-chloro-4-fluorophenoxy)methyl]oxolan-2-yl]methyl]propan-2-amine
CID 63878672
1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
CID 63216507
N-methyl-1-[5-(pyridin-3-yloxymethyl)oxolan-2-yl]methanamine
CID 62451204
N-[3-(3-bromo-4-fluorophenoxy)propyl]cyclopentanamine
CID 83234514
N-[[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-2-amine
CID 62454144
2-(3-bromo-4-fluorophenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 83235088
N-[[5-[(4-bromophenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine
CID 62454415
2-bromo-1-fluoro-4-(methoxymethoxy)benzene
CID 83236358
(2S)-2-[(4-fluoro-3-methylphenoxy)methyl]oxirane
CID 130493263

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine (CID 83234335) is 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine is CNCC1CCC(COc2ccc(F)c(Br)c2)O1.
What is the InChIKey of 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
The InChIKey is XNAOIDNBZZHYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-16-7-10-2-3-11(18-10)8-17-9-4-5-13(15)12(14)6-9/h4-6,10-11,16H,2-3,7-8H2,1H3.
What are the key properties of 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine has a molecular weight of 318.19 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine is sourced from PubChem (CID 83234335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).