N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine

C14H21F2NO3 — CID 78910455

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1ccc(OC(F)F)cc1)OCC
InChIInChI=1S/C14H21F2NO3/c1-3-18-13(19-4-2)10-17-9-11-5-7-12(8-6-11)20-14(15)16/h5-8,13-14,17H,3-4,9-10H2,1-2H3
InChIKeyYZEJGSVGUBXXBH-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.78
Rot. Bonds10

About N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine

N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine (PubChem CID 78910455) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine
PubChem CID78910455
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1ccc(OC(F)F)cc1)OCC
InChIInChI=1S/C14H21F2NO3/c1-3-18-13(19-4-2)10-17-9-11-5-7-12(8-6-11)20-14(15)16/h5-8,13-14,17H,3-4,9-10H2,1-2H3
InChIKeyYZEJGSVGUBXXBH-UHFFFAOYSA-N
XLogP2.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-diethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 71521606
1-N-[[4-(difluoromethoxy)phenyl]methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205421
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methylprop-2-en-1-amine
CID 115574779
N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylsulfanylbutan-1-amine
CID 115604390
N-[[3-(difluoromethyl)phenyl]methyl]-2,2-diethoxyethanamine
CID 115526613
2-[[4-(difluoromethoxy)phenyl]methylamino]-1-(4-fluorophenyl)ethanol
CID 134033680
1-[4-(difluoromethoxy)phenyl]-N-[(3,4-difluorophenyl)methyl]methanamine
CID 28678045
N-[[4-(difluoromethoxy)phenyl]methyl]pentan-2-amine
CID 43177714
1-[4-(difluoromethoxy)phenyl]-N-[(2,5-difluorophenyl)methyl]methanamine
CID 43312744
1-(difluoromethoxy)-4-[2-(4-ethoxyphenyl)ethyl]benzene
CID 19436101
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine (CID 78910455) is N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine is CCOC(CNCc1ccc(OC(F)F)cc1)OCC.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine?
The InChIKey is YZEJGSVGUBXXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-3-18-13(19-4-2)10-17-9-11-5-7-12(8-6-11)20-14(15)16/h5-8,13-14,17H,3-4,9-10H2,1-2H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine?
N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine has a molecular weight of 289.32 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 78910455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).