spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate

C21H26F3NO2 — CID 59157182

IUPACspiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate
SMILESC/N=C(\c1ccc(C(=O)OC2CCCC3(CCCCC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C21H26F3NO2/c1-25-18(21(22,23)24)15-7-9-16(10-8-15)19(26)27-17-6-5-13-20(14-17)11-3-2-4-12-20/h7-10,17H,2-6,11-14H2,1H3/b25-18+
InChIKeyCQOJGISEVITVMP-XIEYBQDHSA-N
MW381.44 g/mol
LogP5.72
Rot. Bonds3

About spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate

spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate (PubChem CID 59157182) has the molecular formula C21H26F3NO2 and a molecular weight of 381.44 g/mol. Its IUPAC name is spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate.

Molecular Properties

Compound Namespiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate
PubChem CID59157182
Molecular FormulaC21H26F3NO2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Namespiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate
SMILESC/N=C(\c1ccc(C(=O)OC2CCCC3(CCCCC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C21H26F3NO2/c1-25-18(21(22,23)24)15-7-9-16(10-8-15)19(26)27-17-6-5-13-20(14-17)11-3-2-4-12-20/h7-10,17H,2-6,11-14H2,1H3/b25-18+
InChIKeyCQOJGISEVITVMP-XIEYBQDHSA-N
XLogP5.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate?
The IUPAC name of spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate (CID 59157182) is spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate.
What is the SMILES notation for spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate?
The canonical SMILES for spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate is C/N=C(\c1ccc(C(=O)OC2CCCC3(CCCCC3)C2)cc1)C(F)(F)F.
What is the InChIKey of spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate?
The InChIKey is CQOJGISEVITVMP-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H26F3NO2/c1-25-18(21(22,23)24)15-7-9-16(10-8-15)19(26)27-17-6-5-13-20(14-17)11-3-2-4-12-20/h7-10,17H,2-6,11-14H2,1H3/b25-18+.
What are the key properties of spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate?
spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate has a molecular weight of 381.44 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[5.5]undecan-4-yl 4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]benzoate is sourced from PubChem (CID 59157182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).