2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate

C13H12F2NO6- — CID 171599763

IUPAC2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H13F2NO6/c1-7(2)10(13(14,15)12(18)19)22-11(17)8-3-5-9(6-4-8)16(20)21/h3-7,10H,1-2H3,(H,18,19)/p-1
InChIKeyHICXGFDMAZDQAA-UHFFFAOYSA-M
MW316.24 g/mol
LogP1.16
Rot. Bonds6

About 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate

2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate (PubChem CID 171599763) has the molecular formula C13H12F2NO6- and a molecular weight of 316.24 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate
PubChem CID171599763
Molecular FormulaC13H12F2NO6-
Molecular Weight316.24 g/mol
Exact Mass316.06
IUPAC Name2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H13F2NO6/c1-7(2)10(13(14,15)12(18)19)22-11(17)8-3-5-9(6-4-8)16(20)21/h3-7,10H,1-2H3,(H,18,19)/p-1
InChIKeyHICXGFDMAZDQAA-UHFFFAOYSA-M
XLogP1.16
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate (CID 171599763) is 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate is CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate?
The InChIKey is HICXGFDMAZDQAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F2NO6/c1-7(2)10(13(14,15)12(18)19)22-11(17)8-3-5-9(6-4-8)16(20)21/h3-7,10H,1-2H3,(H,18,19)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate?
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate has a molecular weight of 316.24 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate is sourced from PubChem (CID 171599763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).