[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate

C17H19F2NO2 — CID 23308451

IUPAC[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1c(F)cccc1F)C2
InChIInChI=1S/C17H19F2NO2/c1-16(2)10-7-8-17(16,3)13(9-10)20-22-15(21)14-11(18)5-4-6-12(14)19/h4-6,10H,7-9H2,1-3H3/b20-13-/t10-,17-/m1/s1
InChIKeyGNVQDKAWBVDRAP-HPSYWLFKSA-N
MW307.34 g/mol
LogP4.32
Rot. Bonds2

About [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate

[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate (PubChem CID 23308451) has the molecular formula C17H19F2NO2 and a molecular weight of 307.34 g/mol. Its IUPAC name is [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
PubChem CID23308451
Molecular FormulaC17H19F2NO2
Molecular Weight307.34 g/mol
Exact Mass307.14
IUPAC Name[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1c(F)cccc1F)C2
InChIInChI=1S/C17H19F2NO2/c1-16(2)10-7-8-17(16,3)13(9-10)20-22-15(21)14-11(18)5-4-6-12(14)19/h4-6,10H,7-9H2,1-3H3/b20-13-/t10-,17-/m1/s1
InChIKeyGNVQDKAWBVDRAP-HPSYWLFKSA-N
XLogP4.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate?
The IUPAC name of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate (CID 23308451) is [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate.
What is the SMILES notation for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate?
The canonical SMILES for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate is CC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1c(F)cccc1F)C2.
What is the InChIKey of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate?
The InChIKey is GNVQDKAWBVDRAP-HPSYWLFKSA-N. The full InChI is InChI=1S/C17H19F2NO2/c1-16(2)10-7-8-17(16,3)13(9-10)20-22-15(21)14-11(18)5-4-6-12(14)19/h4-6,10H,7-9H2,1-3H3/b20-13-/t10-,17-/m1/s1.
What are the key properties of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate?
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate has a molecular weight of 307.34 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,6-difluorobenzoate is sourced from PubChem (CID 23308451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).