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

C19H19F3N2O2 — CID 146645448

IUPAC(4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccc(F)cc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C19H19F3N2O2/c1-18(2)13-6-7-19(18,14-8-10(20)4-5-11(13)14)26-17(25)12-9-24(3)23-15(12)16(21)22/h4-5,8-9,13,16H,6-7H2,1-3H3
InChIKeyBGCOWJMPZYCLPX-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.47
Rot. Bonds3

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

(4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 146645448) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is (4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID146645448
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name(4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OC23CCC(c4ccc(F)cc42)C3(C)C)c(C(F)F)n1
InChIInChI=1S/C19H19F3N2O2/c1-18(2)13-6-7-19(18,14-8-10(20)4-5-11(13)14)26-17(25)12-9-24(3)23-15(12)16(21)22/h4-5,8-9,13,16H,6-7H2,1-3H3
InChIKeyBGCOWJMPZYCLPX-UHFFFAOYSA-N
XLogP4.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of (4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 146645448) is (4-fluoro-11,11-dimethyl-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 (4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (4-fluoro-11,11-dimethyl-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(F)cc42)C3(C)C)c(C(F)F)n1.
What is the InChIKey of (4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is BGCOWJMPZYCLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-18(2)13-6-7-19(18,14-8-10(20)4-5-11(13)14)26-17(25)12-9-24(3)23-15(12)16(21)22/h4-5,8-9,13,16H,6-7H2,1-3H3.
What are the key properties of (4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
(4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-11,11-dimethyl-1-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 146645448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).