N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine

C14H18BrF2NO2 — CID 115889295

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1cc(Br)ccc1OC(F)F)C1CCOC1
InChIInChI=1S/C14H18BrF2NO2/c1-9(10-4-5-19-8-10)18-7-11-6-12(15)2-3-13(11)20-14(16)17/h2-3,6,9-10,14,18H,4-5,7-8H2,1H3
InChIKeyODLFAIRLZIMCBU-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.57
Rot. Bonds6

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 115889295) has the molecular formula C14H18BrF2NO2 and a molecular weight of 350.20 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine
PubChem CID115889295
Molecular FormulaC14H18BrF2NO2
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1cc(Br)ccc1OC(F)F)C1CCOC1
InChIInChI=1S/C14H18BrF2NO2/c1-9(10-4-5-19-8-10)18-7-11-6-12(15)2-3-13(11)20-14(16)17/h2-3,6,9-10,14,18H,4-5,7-8H2,1H3
InChIKeyODLFAIRLZIMCBU-UHFFFAOYSA-N
XLogP3.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methoxy-5-methylphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655223
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxan-3-yl)methanamine
CID 61020258
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665
2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115655218
N-[[5-bromo-2-(oxan-3-yloxy)phenyl]methyl]propan-2-amine
CID 107134235
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methoxypropan-2-amine
CID 43220853
N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115660141
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655174
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 113243362
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine (CID 115889295) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine is CC(NCc1cc(Br)ccc1OC(F)F)C1CCOC1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is ODLFAIRLZIMCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO2/c1-9(10-4-5-19-8-10)18-7-11-6-12(15)2-3-13(11)20-14(16)17/h2-3,6,9-10,14,18H,4-5,7-8H2,1H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 350.20 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 115889295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).