2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid

C17H20F3NO3 — CID 166071261

IUPAC2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCOc1ccc(C2CC3(CCN(C(=O)O)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C17H20F3NO3/c1-24-14-3-2-11(8-13(14)17(18,19)20)12-9-16(10-12)4-6-21(7-5-16)15(22)23/h2-3,8,12H,4-7,9-10H2,1H3,(H,22,23)
InChIKeyTVKIFLZCBOKCTM-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.35
Rot. Bonds2

About 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid

2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 166071261) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
PubChem CID166071261
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
SMILESCOc1ccc(C2CC3(CCN(C(=O)O)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C17H20F3NO3/c1-24-14-3-2-11(8-13(14)17(18,19)20)12-9-16(10-12)4-6-21(7-5-16)15(22)23/h2-3,8,12H,4-7,9-10H2,1H3,(H,22,23)
InChIKeyTVKIFLZCBOKCTM-UHFFFAOYSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid (CID 166071261) is 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid is COc1ccc(C2CC3(CCN(C(=O)O)CC3)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is TVKIFLZCBOKCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-24-14-3-2-11(8-13(14)17(18,19)20)12-9-16(10-12)4-6-21(7-5-16)15(22)23/h2-3,8,12H,4-7,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid?
2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 166071261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).