N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine

C13H19F2NO2 — CID 82005147

IUPACN-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(COCC(F)F)c1
InChIInChI=1S/C13H19F2NO2/c1-3-16-7-10-4-5-12(17-2)11(6-10)8-18-9-13(14)15/h4-6,13,16H,3,7-9H2,1-2H3
InChIKeyDRXCRHHTQQBIOL-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.59
Rot. Bonds8

About N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine

N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine (PubChem CID 82005147) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
PubChem CID82005147
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC NameN-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(COCC(F)F)c1
InChIInChI=1S/C13H19F2NO2/c1-3-16-7-10-4-5-12(17-2)11(6-10)8-18-9-13(14)15/h4-6,13,16H,3,7-9H2,1-2H3
InChIKeyDRXCRHHTQQBIOL-UHFFFAOYSA-N
XLogP2.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 62017826
N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62017074
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205
4-bromo-2-(2,2-difluoroethoxymethyl)-1-methoxybenzene
CID 82006552
N-[[3-bromo-4-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 63044994
N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-propan-2-ylpropan-1-amine
CID 62017221
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62018369
3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol
CID 90741984
N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64621443
N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
CID 64652313

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine (CID 82005147) is N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine is CCNCc1ccc(OC)c(COCC(F)F)c1.
What is the InChIKey of N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine?
The InChIKey is DRXCRHHTQQBIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-3-16-7-10-4-5-12(17-2)11(6-10)8-18-9-13(14)15/h4-6,13,16H,3,7-9H2,1-2H3.
What are the key properties of N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine?
N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine has a molecular weight of 259.30 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 82005147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).