4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one

C15H17F3N2O2 — CID 115067452

IUPAC4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCCNC2)CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)11-4-1-2-5-12(11)20-10-14(22-8-13(20)21)6-3-7-19-9-14/h1-2,4-5,19H,3,6-10H2
InChIKeyLSQHVPUIIVRHKU-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.19
Rot. Bonds1

About 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one

4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (PubChem CID 115067452) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
PubChem CID115067452
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCCNC2)CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)11-4-1-2-5-12(11)20-10-14(22-8-13(20)21)6-3-7-19-9-14/h1-2,4-5,19H,3,6-10H2
InChIKeyLSQHVPUIIVRHKU-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-hydroxyphenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 115067456
4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 115067460
4-(2-fluorophenyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 115067499
4-(2-methylphenyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 115067498
9-(4-bromophenyl)-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 115067392
3-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 63132643
6-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]morpholin-3-one
CID 115060288
1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 64955519
cyclopentyl(spiro[2,5-dihydro-4,1-benzoxazepine-3,3'-pyrrolidine]-1-yl)methanone
CID 118740488
1-[2-(trifluoromethyl)phenyl]piperidine-2,3-dione
CID 117013796
3-hydroxy-1-[2-(trifluoromethyl)phenyl]piperidin-2-one
CID 117014136
3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide;hydrochloride
CID 119944209

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one (CID 115067452) is 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCCNC2)CN1c1ccccc1C(F)(F)F.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is LSQHVPUIIVRHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)11-4-1-2-5-12(11)20-10-14(22-8-13(20)21)6-3-7-19-9-14/h1-2,4-5,19H,3,6-10H2.
What are the key properties of 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one?
4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 314.31 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]-1-oxa-4,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 115067452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).