tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate

C17H16F5NO6 — CID 54059017

IUPACtert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F5NO6/c1-8(24)12(14(26)29-15(2,3)4)13(25)10-6-5-9(7-11(10)23(27)28)16(18,19)17(20,21)22/h5-7,12H,1-4H3
InChIKeyLYHZRVARDWVOJO-UHFFFAOYSA-N
MW425.31 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate

tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate (PubChem CID 54059017) has the molecular formula C17H16F5NO6 and a molecular weight of 425.31 g/mol. Its IUPAC name is tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate
PubChem CID54059017
Molecular FormulaC17H16F5NO6
Molecular Weight425.31 g/mol
Exact Mass425.09
IUPAC Nametert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F5NO6/c1-8(24)12(14(26)29-15(2,3)4)13(25)10-6-5-9(7-11(10)23(27)28)16(18,19)17(20,21)22/h5-7,12H,1-4H3
InChIKeyLYHZRVARDWVOJO-UHFFFAOYSA-N
XLogP3.98
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate?
The IUPAC name of tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate (CID 54059017) is tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate is CC(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate?
The InChIKey is LYHZRVARDWVOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5NO6/c1-8(24)12(14(26)29-15(2,3)4)13(25)10-6-5-9(7-11(10)23(27)28)16(18,19)17(20,21)22/h5-7,12H,1-4H3.
What are the key properties of tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate?
tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate has a molecular weight of 425.31 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate is sourced from PubChem (CID 54059017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).