methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate

C14H18FNO5 — CID 104699220

IUPACmethyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(OCCC(C)(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H18FNO5/c1-14(2,3)5-6-21-12-7-9(13(17)20-4)10(15)8-11(12)16(18)19/h7-8H,5-6H2,1-4H3
InChIKeyZUUFDFPKWWZPMX-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.34
Rot. Bonds5

About methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate

methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate (PubChem CID 104699220) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate
PubChem CID104699220
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Namemethyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(OCCC(C)(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C14H18FNO5/c1-14(2,3)5-6-21-12-7-9(13(17)20-4)10(15)8-11(12)16(18)19/h7-8H,5-6H2,1-4H3
InChIKeyZUUFDFPKWWZPMX-UHFFFAOYSA-N
XLogP3.34
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
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

methyl 5-butoxy-2-fluoro-4-nitrobenzoate
CID 113442855
methyl 5-but-3-enoxy-2-fluoro-4-nitrobenzoate
CID 104699175
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 5-(2-bromoethoxy)-2-chloro-4-nitrobenzoate
CID 166886280

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate (CID 104699220) is methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate is COC(=O)c1cc(OCCC(C)(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate?
The InChIKey is ZUUFDFPKWWZPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5/c1-14(2,3)5-6-21-12-7-9(13(17)20-4)10(15)8-11(12)16(18)19/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate?
methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate has a molecular weight of 299.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethylbutoxy)-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104699220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).