[(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate

C14H12F3NO4 — CID 162514859

IUPAC[(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate
SMILESCOC(=O)C1CC(=NOC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H12F3NO4/c1-21-12(19)9-6-11(7-9)18-22-13(20)8-2-4-10(5-3-8)14(15,16)17/h2-5,9H,6-7H2,1H3/b18-11-
InChIKeyGVIYXMDUMHSWAU-WQRHYEAKSA-N
MW315.25 g/mol
LogP2.80
Rot. Bonds3

About [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate

[(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate (PubChem CID 162514859) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate
PubChem CID162514859
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name[(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate
SMILESCOC(=O)C1CC(=NOC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C14H12F3NO4/c1-21-12(19)9-6-11(7-9)18-22-13(20)8-2-4-10(5-3-8)14(15,16)17/h2-5,9H,6-7H2,1H3/b18-11-
InChIKeyGVIYXMDUMHSWAU-WQRHYEAKSA-N
XLogP2.80
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

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[(3-tert-butylcyclobutylidene)amino] benzoate
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CID 6002866
[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
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CID 532480
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CID 58289310

Frequently Asked Questions

What is the IUPAC name of [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate (CID 162514859) is [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate is COC(=O)C1CC(=NOC(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate?
The InChIKey is GVIYXMDUMHSWAU-WQRHYEAKSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-21-12(19)9-6-11(7-9)18-22-13(20)8-2-4-10(5-3-8)14(15,16)17/h2-5,9H,6-7H2,1H3/b18-11-.
What are the key properties of [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate?
[(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate has a molecular weight of 315.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 162514859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).