7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H22F3NO3 — CID 155824351

IUPAC7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCN2CCC3(CC2)COC3)cc1
InChIInChI=1S/C15H21NO.C2HF3O2/c1-2-4-14(5-3-1)6-9-16-10-7-15(8-11-16)12-17-13-15;3-2(4,5)1(6)7/h1-5H,6-13H2;(H,6,7)
InChIKeyHONLVZUSSXBQCB-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.97
Rot. Bonds3

About 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155824351) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155824351
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCN2CCC3(CC2)COC3)cc1
InChIInChI=1S/C15H21NO.C2HF3O2/c1-2-4-14(5-3-1)6-9-16-10-7-15(8-11-16)12-17-13-15;3-2(4,5)1(6)7/h1-5H,6-13H2;(H,6,7)
InChIKeyHONLVZUSSXBQCB-UHFFFAOYSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Methoxymethyl)-9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744254
Ethyl 1-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxylate
CID 10802642
1-(2-Phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 71278451
Ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate
CID 142475314
2-(2-Phenylethyl)-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 176358703
1-[2-(2,5-Difluorophenyl)ethyl]piperidine-4-carboxylic acid
CID 82255454
1-[2-(3,4-Difluorophenyl)ethyl]piperidine-4-carboxylic acid
CID 82255455
1-[2-(2,4-Difluorophenyl)ethyl]piperidine-4-carboxylic acid
CID 82487866
1-(2,2-Difluoro-3-phenylpropyl)piperidine-4-carboxylic acid
CID 83855355
1-(2-Fluoro-2-phenylethyl)piperidine-4-carboxylic acid
CID 83855395
1-(2,2-Difluoro-2-phenylethyl)piperidine-4-carboxylic acid
CID 83855396
1-[2-Fluoro-2-(2-fluorophenyl)ethyl]piperidine-4-carboxylic acid
CID 83855464

Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155824351) is 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CCN2CCC3(CC2)COC3)cc1.
What is the InChIKey of 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is HONLVZUSSXBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C2HF3O2/c1-2-4-14(5-3-1)6-9-16-10-7-15(8-11-16)12-17-13-15;3-2(4,5)1(6)7/h1-5H,6-13H2;(H,6,7).
What are the key properties of 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 345.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylethyl)-2-oxa-7-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).