tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate

C12H14FNO5 — CID 23370017

IUPACtert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
SMILESCC(C)(C)OC(=O)C(F)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14FNO5/c1-12(2,3)19-11(15)10(13)18-9-6-4-8(5-7-9)14(16)17/h4-7,10H,1-3H3
InChIKeyULHMFPQOQXJIDG-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate

tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate (PubChem CID 23370017) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
PubChem CID23370017
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Nametert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
SMILESCC(C)(C)OC(=O)C(F)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14FNO5/c1-12(2,3)19-11(15)10(13)18-9-6-4-8(5-7-9)14(16)17/h4-7,10H,1-3H3
InChIKeyULHMFPQOQXJIDG-UHFFFAOYSA-N
XLogP2.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.61
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

tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate
CID 158392648
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate?
The IUPAC name of tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate (CID 23370017) is tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate.
What is the SMILES notation for tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate?
The canonical SMILES for tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate is CC(C)(C)OC(=O)C(F)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate?
The InChIKey is ULHMFPQOQXJIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-12(2,3)19-11(15)10(13)18-9-6-4-8(5-7-9)14(16)17/h4-7,10H,1-3H3.
What are the key properties of tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate?
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate has a molecular weight of 271.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 23370017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).