acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone

C14H23F3N2O4 — CID 86672453

IUPACacetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)O.CC1(C)CNCC2(CCN(C(=O)C(F)(F)F)CC2)O1
InChIInChI=1S/C12H19F3N2O2.C2H4O2/c1-10(2)7-16-8-11(19-10)3-5-17(6-4-11)9(18)12(13,14)15;1-2(3)4/h16H,3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyCVWWJXHFNRIMIB-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.40
Rot. Bonds

About acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone

acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone (PubChem CID 86672453) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Nameacetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone
PubChem CID86672453
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Nameacetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone
SMILESCC(=O)O.CC1(C)CNCC2(CCN(C(=O)C(F)(F)F)CC2)O1
InChIInChI=1S/C12H19F3N2O2.C2H4O2/c1-10(2)7-16-8-11(19-10)3-5-17(6-4-11)9(18)12(13,14)15;1-2(3)4/h16H,3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyCVWWJXHFNRIMIB-UHFFFAOYSA-N
XLogP1.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone?
The IUPAC name of acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone (CID 86672453) is acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone is CC(=O)O.CC1(C)CNCC2(CCN(C(=O)C(F)(F)F)CC2)O1.
What is the InChIKey of acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone?
The InChIKey is CVWWJXHFNRIMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2.C2H4O2/c1-10(2)7-16-8-11(19-10)3-5-17(6-4-11)9(18)12(13,14)15;1-2(3)4/h16H,3-8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone?
acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone has a molecular weight of 340.34 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 86672453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).