2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid

C13H13F2NO6 — CID 171599764

IUPAC2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
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)
InChIKeyHICXGFDMAZDQAA-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.50
Rot. Bonds6

About 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid

2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid (PubChem CID 171599764) has the molecular formula C13H13F2NO6 and a molecular weight of 317.24 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
PubChem CID171599764
Molecular FormulaC13H13F2NO6
Molecular Weight317.24 g/mol
Exact Mass317.07
IUPAC Name2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
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)
InChIKeyHICXGFDMAZDQAA-UHFFFAOYSA-N
XLogP2.50
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

butan-2-yl 4-nitrobenzoate
CID 591695
2,2-difluoro-3-(4-iodo-3-methylbenzoyl)oxy-4-methylpentanoic acid
CID 156523141
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
pentan-3-yl 4-nitrobenzoate
CID 91720901
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl) 4-nitrobenzoate
CID 166524069
[bis(trifluoromethyl)amino] 4-nitrobenzoate
CID 1230219
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid?
The IUPAC name of 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid (CID 171599764) is 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid 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)oxypentanoic acid?
The InChIKey is HICXGFDMAZDQAA-UHFFFAOYSA-N. 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).
What are the key properties of 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid?
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid has a molecular weight of 317.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid is sourced from PubChem (CID 171599764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).