[3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone

C17H17F6NO3 — CID 90537381

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
SMILESCC1(C)OCC2(CO1)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H17F6NO3/c1-14(2)26-8-15(9-27-14)6-24(7-15)13(25)10-3-11(16(18,19)20)5-12(4-10)17(21,22)23/h3-5H,6-9H2,1-2H3
InChIKeyAAJDMOAZBRGMMQ-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.95
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone (PubChem CID 90537381) has the molecular formula C17H17F6NO3 and a molecular weight of 397.32 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
PubChem CID90537381
Molecular FormulaC17H17F6NO3
Molecular Weight397.32 g/mol
Exact Mass397.11
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
SMILESCC1(C)OCC2(CO1)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H17F6NO3/c1-14(2)26-8-15(9-27-14)6-24(7-15)13(25)10-3-11(16(18,19)20)5-12(4-10)17(21,22)23/h3-5H,6-9H2,1-2H3
InChIKeyAAJDMOAZBRGMMQ-UHFFFAOYSA-N
XLogP3.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 71789560
[4-(dimethylamino)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone
CID 90537444
methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate
CID 71789547
(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 71789520
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 120805991
[3,5-bis(trifluoromethyl)phenyl]-(4-tert-butylpiperazin-1-yl)methanone
CID 21061583
(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone
CID 172648501
9-[3,5-bis(trifluoromethyl)benzoyl]-N-propan-2-yl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 3233337
6-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)-2-methylpyridazin-3-one
CID 71789538
[3,5-bis(trifluoromethyl)phenyl]-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91774461
1-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)-3,3-dimethylbutan-1-one
CID 90537326
[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46592446

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone (CID 90537381) is [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone is CC1(C)OCC2(CO1)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone?
The InChIKey is AAJDMOAZBRGMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6NO3/c1-14(2)26-8-15(9-27-14)6-24(7-15)13(25)10-3-11(16(18,19)20)5-12(4-10)17(21,22)23/h3-5H,6-9H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone has a molecular weight of 397.32 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonan-2-yl)methanone is sourced from PubChem (CID 90537381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).