4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

C19H26F3NO2 — CID 135098214

IUPAC4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCc1ccc(C(F)(F)F)cc1CN1CCC2(CC1)CC(C)(O)CCO2
InChIInChI=1S/C19H26F3NO2/c1-14-3-4-16(19(20,21)22)11-15(14)12-23-8-5-18(6-9-23)13-17(2,24)7-10-25-18/h3-4,11,24H,5-10,12-13H2,1-2H3
InChIKeyRQBKUFYBZOWWKV-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.91
Rot. Bonds2

About 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 135098214) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID135098214
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCc1ccc(C(F)(F)F)cc1CN1CCC2(CC1)CC(C)(O)CCO2
InChIInChI=1S/C19H26F3NO2/c1-14-3-4-16(19(20,21)22)11-15(14)12-23-8-5-18(6-9-23)13-17(2,24)7-10-25-18/h3-4,11,24H,5-10,12-13H2,1-2H3
InChIKeyRQBKUFYBZOWWKV-UHFFFAOYSA-N
XLogP3.91
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-Tert-butylbenzyl)-1-oxa-9-azaspiro[5.5]undecane
CID 145986549
8-[(3,4-Dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane
CID 118742396
9-Benzyl-4-prop-2-enyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 178296743
2-[(4-Hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]benzonitrile
CID 110196166
1-(2-(2,2-dimethyl-4-(3-(trifluoromethyl)phenyl)tetrahydro-2H-pyran-4-yl)ethyl)piperidine
CID 17582249
9-(4-Tert-butylbenzyl)-4-fluoro-1-oxa-9-azaspiro[5.5]undecane
CID 171919199
9-(4-Tert-butylbenzyl)-4,4-difluoro-1-oxa-9-azaspiro[5.5]undecane
CID 171919208
{3-(2-Methylbenzyl)-1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}methanol
CID 45242897
8-[(3,4-Dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742395
(4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 164638773
(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 11603383
(2S,3R,11bR)-2-(2-fluoroethyl)-9-methyl-3-(2-methylbutyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
CID 68234937

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 135098214) is 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is Cc1ccc(C(F)(F)F)cc1CN1CCC2(CC1)CC(C)(O)CCO2.
What is the InChIKey of 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is RQBKUFYBZOWWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-14-3-4-16(19(20,21)22)11-15(14)12-23-8-5-18(6-9-23)13-17(2,24)7-10-25-18/h3-4,11,24H,5-10,12-13H2,1-2H3.
What are the key properties of 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 357.42 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 135098214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).