N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine

C16H22F3NO3 — CID 119106728

IUPACN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine
SMILESCOc1cc(CNC(C)C2CCCO2)ccc1OCC(F)(F)F
InChIInChI=1S/C16H22F3NO3/c1-11(13-4-3-7-22-13)20-9-12-5-6-14(15(8-12)21-2)23-10-16(17,18)19/h5-6,8,11,13,20H,3-4,7,9-10H2,1-2H3
InChIKeyNZYBMBGLZBPITG-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.29
Rot. Bonds7

About N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine

N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 119106728) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine
PubChem CID119106728
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC NameN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine
SMILESCOc1cc(CNC(C)C2CCCO2)ccc1OCC(F)(F)F
InChIInChI=1S/C16H22F3NO3/c1-11(13-4-3-7-22-13)20-9-12-5-6-14(15(8-12)21-2)23-10-16(17,18)19/h5-6,8,11,13,20H,3-4,7,9-10H2,1-2H3
InChIKeyNZYBMBGLZBPITG-UHFFFAOYSA-N
XLogP3.29
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxan-2-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]ethanamine
CID 126822315
N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208412
N'-hydroxy-2-methoxy-5-[[1-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77065751
N-[(3,4-dichlorophenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208415
N-[(6-methoxy-3-pyridinyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 75504160
N-[(4-fluoro-3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 55039910
N-[[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43591754
N-[(4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208422
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 106816198
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-morpholin-4-yl-1-phenylethanamine
CID 86879709
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 119106747
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62633318

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine (CID 119106728) is N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine is COc1cc(CNC(C)C2CCCO2)ccc1OCC(F)(F)F.
What is the InChIKey of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is NZYBMBGLZBPITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-11(13-4-3-7-22-13)20-9-12-5-6-14(15(8-12)21-2)23-10-16(17,18)19/h5-6,8,11,13,20H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine?
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 333.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 119106728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).