4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate

C13H15F2NO4 — CID 104700542

IUPAC4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15F2NO4/c1-7(2)4-8(3)20-13(17)9-5-11(15)12(16(18)19)6-10(9)14/h5-8H,4H2,1-3H3
InChIKeyFFPINRQXDJWISP-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.46
Rot. Bonds5

About 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate

4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate (PubChem CID 104700542) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate
PubChem CID104700542
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15F2NO4/c1-7(2)4-8(3)20-13(17)9-5-11(15)12(16(18)19)6-10(9)14/h5-8H,4H2,1-3H3
InChIKeyFFPINRQXDJWISP-UHFFFAOYSA-N
XLogP3.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.46
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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Related Compounds

heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
iodo 2,4-difluoro-5-nitrobenzoate
CID 143303840
4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one
CID 64697339
N-ethyl-2,5-difluoro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 104699298
2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
CID 104699252
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
pentan-2-yl 3-fluoro-4-nitrobenzoate
CID 113248861

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate?
The IUPAC name of 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate (CID 104700542) is 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate?
The canonical SMILES for 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate is CC(C)CC(C)OC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate?
The InChIKey is FFPINRQXDJWISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-7(2)4-8(3)20-13(17)9-5-11(15)12(16(18)19)6-10(9)14/h5-8H,4H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate?
4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate has a molecular weight of 287.26 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate is sourced from PubChem (CID 104700542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).