ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate

C12H14FNO5 — CID 79356770

IUPACethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1ccc(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO5/c1-3-8-5-6-10(9(7-8)14(16)17)19-11(13)12(15)18-4-2/h5-7,11H,3-4H2,1-2H3
InChIKeyINVPNUKCMXNVER-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.39
Rot. Bonds6

About ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate

ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate (PubChem CID 79356770) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
PubChem CID79356770
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Nameethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1ccc(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO5/c1-3-8-5-6-10(9(7-8)14(16)17)19-11(13)12(15)18-4-2/h5-7,11H,3-4H2,1-2H3
InChIKeyINVPNUKCMXNVER-UHFFFAOYSA-N
XLogP2.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.39
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

ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
CID 79356668
ethyl 2-(2-chloro-4-nitrophenoxy)-2-fluoroacetate
CID 79356650
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
1-ethenoxy-4-ethyl-2-nitrobenzene
CID 66367399
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77022770
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
CID 5105289
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate?
The IUPAC name of ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate (CID 79356770) is ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate is CCOC(=O)C(F)Oc1ccc(CC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate?
The InChIKey is INVPNUKCMXNVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-3-8-5-6-10(9(7-8)14(16)17)19-11(13)12(15)18-4-2/h5-7,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate?
ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate has a molecular weight of 271.24 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethyl-2-nitrophenoxy)-2-fluoroacetate is sourced from PubChem (CID 79356770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).