2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid

C15H16F4N2O2 — CID 166756890

IUPAC2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3F)C2)C1
InChIInChI=1S/C15H16F4N2O2/c16-12-5-11(15(17,18)19)2-1-10(12)6-20-7-14(8-20)3-4-21(9-14)13(22)23/h1-2,5H,3-4,6-9H2,(H,22,23)
InChIKeyCDPWEDVHVQBQJV-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.03
Rot. Bonds2

About 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid

2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid (PubChem CID 166756890) has the molecular formula C15H16F4N2O2 and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
PubChem CID166756890
Molecular FormulaC15H16F4N2O2
Molecular Weight332.30 g/mol
Exact Mass332.11
IUPAC Name2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3F)C2)C1
InChIInChI=1S/C15H16F4N2O2/c16-12-5-11(15(17,18)19)2-1-10(12)6-20-7-14(8-20)3-4-21(9-14)13(22)23/h1-2,5H,3-4,6-9H2,(H,22,23)
InChIKeyCDPWEDVHVQBQJV-UHFFFAOYSA-N
XLogP3.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid?
The IUPAC name of 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid (CID 166756890) is 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid?
The canonical SMILES for 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid is O=C(O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3F)C2)C1.
What is the InChIKey of 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid?
The InChIKey is CDPWEDVHVQBQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O2/c16-12-5-11(15(17,18)19)2-1-10(12)6-20-7-14(8-20)3-4-21(9-14)13(22)23/h1-2,5H,3-4,6-9H2,(H,22,23).
What are the key properties of 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid?
2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid has a molecular weight of 332.30 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid is sourced from PubChem (CID 166756890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).