tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate

C13H13F2NO4 — CID 165354172

IUPACtert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(F)c(C=C[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13F2NO4/c1-13(2,3)20-12(17)8-6-10(14)9(11(15)7-8)4-5-16(18)19/h4-7H,1-3H3
InChIKeyHRYKYQORNMSILL-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate

tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate (PubChem CID 165354172) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate
PubChem CID165354172
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Nametert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(F)c(C=C[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13F2NO4/c1-13(2,3)20-12(17)8-6-10(14)9(11(15)7-8)4-5-16(18)19/h4-7H,1-3H3
InChIKeyHRYKYQORNMSILL-UHFFFAOYSA-N
XLogP3.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate?
The IUPAC name of tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate (CID 165354172) is tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate.
What is the SMILES notation for tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate?
The canonical SMILES for tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate is CC(C)(C)OC(=O)c1cc(F)c(C=C[N+](=O)[O-])c(F)c1.
What is the InChIKey of tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate?
The InChIKey is HRYKYQORNMSILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-13(2,3)20-12(17)8-6-10(14)9(11(15)7-8)4-5-16(18)19/h4-7H,1-3H3.
What are the key properties of tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate?
tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate has a molecular weight of 285.25 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-difluoro-4-(2-nitroethenyl)benzoate is sourced from PubChem (CID 165354172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).