2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate

C14H18FNO5 — CID 103298260

IUPAC2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate
SMILESCCCCOCCOC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C14H18FNO5/c1-3-4-5-20-6-7-21-14(17)12-9-11(16(18)19)8-10(2)13(12)15/h8-9H,3-7H2,1-2H3
InChIKeyQBKKWTJNWPYBCM-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.02
Rot. Bonds8

About 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate

2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate (PubChem CID 103298260) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate.

Molecular Properties

Compound Name2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate
PubChem CID103298260
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate
SMILESCCCCOCCOC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C14H18FNO5/c1-3-4-5-20-6-7-21-14(17)12-9-11(16(18)19)8-10(2)13(12)15/h8-9H,3-7H2,1-2H3
InChIKeyQBKKWTJNWPYBCM-UHFFFAOYSA-N
XLogP3.02
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 106450497
2-butoxyethyl 4-nitrobenzoate
CID 3018330
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
N-(2-ethoxyethyl)-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297483
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
N-(2-ethoxyethyl)-N-ethyl-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297375
N-ethyl-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297115
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
N-(2-amino-2-oxoethoxy)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297660

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate?
The IUPAC name of 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate (CID 103298260) is 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate.
What is the SMILES notation for 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate?
The canonical SMILES for 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate is CCCCOCCOC(=O)c1cc([N+](=O)[O-])cc(C)c1F.
What is the InChIKey of 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate?
The InChIKey is QBKKWTJNWPYBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5/c1-3-4-5-20-6-7-21-14(17)12-9-11(16(18)19)8-10(2)13(12)15/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate?
2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate has a molecular weight of 299.30 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-fluoro-3-methyl-5-nitrobenzoate is sourced from PubChem (CID 103298260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).