3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane

C12H16F3N3O — CID 135237341

IUPAC3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1cnn(C2COC3(CCNCC3)C2)c1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)9-6-17-18(7-9)10-5-11(19-8-10)1-3-16-4-2-11/h6-7,10,16H,1-5,8H2
InChIKeyMBFZUVNQCXTBOD-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.99
Rot. Bonds1

About 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane

3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane (PubChem CID 135237341) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
PubChem CID135237341
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1cnn(C2COC3(CCNCC3)C2)c1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)9-6-17-18(7-9)10-5-11(19-8-10)1-3-16-4-2-11/h6-7,10,16H,1-5,8H2
InChIKeyMBFZUVNQCXTBOD-UHFFFAOYSA-N
XLogP1.99
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(Trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
CID 135237221
Tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237255
(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 135237347
Tert-butyl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237392
3-[4-(Trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135240496
Propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 172791481
N-methyl-3-[4-(trifluoromethyl)pyrazol-1-yl]oxan-4-amine
CID 64176294
3-[4-(Trifluoromethyl)pyrazol-1-yl]oxan-4-amine
CID 64176304
N-ethyl-3-[4-(trifluoromethyl)pyrazol-1-yl]oxan-4-amine
CID 64176314
N-propyl-3-[4-(trifluoromethyl)pyrazol-1-yl]oxan-4-amine
CID 64176714
2-methyl-N-[[5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methyl]propan-2-amine
CID 64177307
[5-[[4-(Trifluoromethyl)pyrazol-1-yl]methyl]oxolan-2-yl]methanamine
CID 64177477

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane (CID 135237341) is 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane is FC(F)(F)c1cnn(C2COC3(CCNCC3)C2)c1.
What is the InChIKey of 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is MBFZUVNQCXTBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)9-6-17-18(7-9)10-5-11(19-8-10)1-3-16-4-2-11/h6-7,10,16H,1-5,8H2.
What are the key properties of 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane?
3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 275.27 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 135237341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).