(2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol

C11H18F3NO3 — CID 40549331

IUPAC(2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol
SMILESO[C@@H](CCN1CCC2(CC1)OCCO2)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)9(16)1-4-15-5-2-10(3-6-15)17-7-8-18-10/h9,16H,1-8H2/t9-/m0/s1
InChIKeyXYIKXAYOMCBCMV-VIFPVBQESA-N
MW269.26 g/mol
LogP1.14
Rot. Bonds3

About (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol

(2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol (PubChem CID 40549331) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name(2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol
PubChem CID40549331
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name(2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol
SMILESO[C@@H](CCN1CCC2(CC1)OCCO2)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c12-11(13,14)9(16)1-4-15-5-2-10(3-6-15)17-7-8-18-10/h9,16H,1-8H2/t9-/m0/s1
InChIKeyXYIKXAYOMCBCMV-VIFPVBQESA-N
XLogP1.14
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol (CID 40549331) is (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol is O[C@@H](CCN1CCC2(CC1)OCCO2)C(F)(F)F.
What is the InChIKey of (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is XYIKXAYOMCBCMV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18F3NO3/c12-11(13,14)9(16)1-4-15-5-2-10(3-6-15)17-7-8-18-10/h9,16H,1-8H2/t9-/m0/s1.
What are the key properties of (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol?
(2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 269.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 40549331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).