[11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C20H19F5N2O2 — CID 146645445

IUPAC[11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccc(C(F)(F)F)cc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C20H19F5N2O2/c1-18(2)13-6-7-19(18,14-8-10(20(23,24)25)4-5-11(13)14)29-17(28)12-9-27(3)26-15(12)16(21)22/h4-5,8-9,13,16H,6-7H2,1-3H3
InChIKeyKTUDNYCJAOLRHW-UHFFFAOYSA-N
MW414.37 g/mol
LogP5.35
Rot. Bonds3

About [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

[11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 146645445) has the molecular formula C20H19F5N2O2 and a molecular weight of 414.37 g/mol. Its IUPAC name is [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID146645445
Molecular FormulaC20H19F5N2O2
Molecular Weight414.37 g/mol
Exact Mass414.14
IUPAC Name[11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccc(C(F)(F)F)cc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C20H19F5N2O2/c1-18(2)13-6-7-19(18,14-8-10(20(23,24)25)4-5-11(13)14)29-17(28)12-9-27(3)26-15(12)16(21)22/h4-5,8-9,13,16H,6-7H2,1-3H3
InChIKeyKTUDNYCJAOLRHW-UHFFFAOYSA-N
XLogP5.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 146645445) is [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OC23CCC(c4ccc(C(F)(F)F)cc42)C3(C)C)c(C(F)F)n1.
What is the InChIKey of [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is KTUDNYCJAOLRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O2/c1-18(2)13-6-7-19(18,14-8-10(20(23,24)25)4-5-11(13)14)29-17(28)12-9-27(3)26-15(12)16(21)22/h4-5,8-9,13,16H,6-7H2,1-3H3.
What are the key properties of [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
[11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 414.37 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [11,11-dimethyl-4-(trifluoromethyl)-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl] 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 146645445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).