benzyl 2-(3-fluoro-4-nitrophenoxy)acetate

C15H12FNO5 — CID 118213600

IUPACbenzyl 2-(3-fluoro-4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])c(F)c1)OCc1ccccc1
InChIInChI=1S/C15H12FNO5/c16-13-8-12(6-7-14(13)17(19)20)21-10-15(18)22-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeySOOSIQFBAUCIOS-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.86
Rot. Bonds6

About benzyl 2-(3-fluoro-4-nitrophenoxy)acetate

benzyl 2-(3-fluoro-4-nitrophenoxy)acetate (PubChem CID 118213600) has the molecular formula C15H12FNO5 and a molecular weight of 305.26 g/mol. Its IUPAC name is benzyl 2-(3-fluoro-4-nitrophenoxy)acetate.

Molecular Properties

Compound Namebenzyl 2-(3-fluoro-4-nitrophenoxy)acetate
PubChem CID118213600
Molecular FormulaC15H12FNO5
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Namebenzyl 2-(3-fluoro-4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])c(F)c1)OCc1ccccc1
InChIInChI=1S/C15H12FNO5/c16-13-8-12(6-7-14(13)17(19)20)21-10-15(18)22-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeySOOSIQFBAUCIOS-UHFFFAOYSA-N
XLogP2.86
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.86
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

[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-fluoro-4-nitrobenzoate
CID 56506307
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
CID 103484937
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
N-(2-aminoethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119384116
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
3-[(3-fluoro-4-nitrophenoxy)methyl]pyridine
CID 22010197
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene
CID 116790912
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-fluoro-4-nitrophenoxy)acetate?
The IUPAC name of benzyl 2-(3-fluoro-4-nitrophenoxy)acetate (CID 118213600) is benzyl 2-(3-fluoro-4-nitrophenoxy)acetate.
What is the SMILES notation for benzyl 2-(3-fluoro-4-nitrophenoxy)acetate?
The canonical SMILES for benzyl 2-(3-fluoro-4-nitrophenoxy)acetate is O=C(COc1ccc([N+](=O)[O-])c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-fluoro-4-nitrophenoxy)acetate?
The InChIKey is SOOSIQFBAUCIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5/c16-13-8-12(6-7-14(13)17(19)20)21-10-15(18)22-9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of benzyl 2-(3-fluoro-4-nitrophenoxy)acetate?
benzyl 2-(3-fluoro-4-nitrophenoxy)acetate has a molecular weight of 305.26 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-fluoro-4-nitrophenoxy)acetate is sourced from PubChem (CID 118213600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).