N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine

C22H32F3NO3 — CID 151487756

IUPACN,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine
SMILESCCN(CC)CCC1(c2ccc(COC3CCCCO3)c(C(F)(F)F)c2)COC1
InChIInChI=1S/C22H32F3NO3/c1-3-26(4-2)11-10-21(15-27-16-21)18-9-8-17(19(13-18)22(23,24)25)14-29-20-7-5-6-12-28-20/h8-9,13,20H,3-7,10-12,14-16H2,1-2H3
InChIKeyPNUVSTVZCHCOPZ-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.75
Rot. Bonds9

About N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine

N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine (PubChem CID 151487756) has the molecular formula C22H32F3NO3 and a molecular weight of 415.50 g/mol. Its IUPAC name is N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine
PubChem CID151487756
Molecular FormulaC22H32F3NO3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC NameN,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine
SMILESCCN(CC)CCC1(c2ccc(COC3CCCCO3)c(C(F)(F)F)c2)COC1
InChIInChI=1S/C22H32F3NO3/c1-3-26(4-2)11-10-21(15-27-16-21)18-9-8-17(19(13-18)22(23,24)25)14-29-20-7-5-6-12-28-20/h8-9,13,20H,3-7,10-12,14-16H2,1-2H3
InChIKeyPNUVSTVZCHCOPZ-UHFFFAOYSA-N
XLogP4.75
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline
CID 91433320
2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
ethyl 2-[3-[3-(oxan-2-yloxymethyl)phenyl]oxetan-3-yl]acetate
CID 164537921
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline
CID 71233408
dimethyl-[2-(oxan-2-yloxymethyl)phenyl]silane
CID 102158600
3-(diethylamino)propyl 4-(oxan-2-yloxymethyl)benzoate
CID 178081024
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
[4-fluoro-3-(trifluoromethyl)phenyl]-[2-(oxan-2-yloxymethyl)phenyl]methanone
CID 101154322
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
2-[(1-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]oxane
CID 59218386

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine (CID 151487756) is N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine is CCN(CC)CCC1(c2ccc(COC3CCCCO3)c(C(F)(F)F)c2)COC1.
What is the InChIKey of N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine?
The InChIKey is PNUVSTVZCHCOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO3/c1-3-26(4-2)11-10-21(15-27-16-21)18-9-8-17(19(13-18)22(23,24)25)14-29-20-7-5-6-12-28-20/h8-9,13,20H,3-7,10-12,14-16H2,1-2H3.
What are the key properties of N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine?
N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine has a molecular weight of 415.50 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine is sourced from PubChem (CID 151487756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).