[(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate

C21H12F5NO2 — CID 162406171

IUPAC[(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(ON=C1CC(c2ccc3ccccc3c2)C1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H12F5NO2/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)29-27-14-8-13(9-14)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13H,8-9H2/b27-14-
InChIKeyBKEKXXPJBXACCO-VYYCAZPPSA-N
MW405.32 g/mol
LogP5.63
Rot. Bonds3

About [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate

[(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 162406171) has the molecular formula C21H12F5NO2 and a molecular weight of 405.32 g/mol. Its IUPAC name is [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID162406171
Molecular FormulaC21H12F5NO2
Molecular Weight405.32 g/mol
Exact Mass405.08
IUPAC Name[(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(ON=C1CC(c2ccc3ccccc3c2)C1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H12F5NO2/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)29-27-14-8-13(9-14)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13H,8-9H2/b27-14-
InChIKeyBKEKXXPJBXACCO-VYYCAZPPSA-N
XLogP5.63
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate (CID 162406171) is [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate is O=C(ON=C1CC(c2ccc3ccccc3c2)C1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is BKEKXXPJBXACCO-VYYCAZPPSA-N. The full InChI is InChI=1S/C21H12F5NO2/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)29-27-14-8-13(9-14)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13H,8-9H2/b27-14-.
What are the key properties of [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate?
[(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 405.32 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-naphthalen-2-ylcyclobutylidene)amino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 162406171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).