9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H19F3N2O3 — CID 66784022

IUPAC9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(O)cc3)CC2)CN1CC(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)11-21-10-15(24-9-14(21)23)5-7-20(8-6-15)12-1-3-13(22)4-2-12/h1-4,22H,5-11H2
InChIKeyHXBNLZAYNRSDEU-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.15
Rot. Bonds2

About 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 66784022) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID66784022
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(c3ccc(O)cc3)CC2)CN1CC(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c17-16(18,19)11-21-10-15(24-9-14(21)23)5-7-20(8-6-15)12-1-3-13(22)4-2-12/h1-4,22H,5-11H2
InChIKeyHXBNLZAYNRSDEU-UHFFFAOYSA-N
XLogP2.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 66784022) is 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(c3ccc(O)cc3)CC2)CN1CC(F)(F)F.
What is the InChIKey of 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HXBNLZAYNRSDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-16(18,19)11-21-10-15(24-9-14(21)23)5-7-20(8-6-15)12-1-3-13(22)4-2-12/h1-4,22H,5-11H2.
What are the key properties of 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 344.33 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxyphenyl)-4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 66784022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).