ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate

C11H10F3NO5 — CID 171028760

IUPACethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc([N+](=O)[O-])cc1OC(F)(F)F
InChIInChI=1S/C11H10F3NO5/c1-2-19-10(16)5-7-3-4-8(15(17)18)6-9(7)20-11(12,13)14/h3-4,6H,2,5H2,1H3
InChIKeyFCJUPYJXVGYZIG-UHFFFAOYSA-N
MW293.20 g/mol
LogP2.60
Rot. Bonds5

About ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate

ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate (PubChem CID 171028760) has the molecular formula C11H10F3NO5 and a molecular weight of 293.20 g/mol. Its IUPAC name is ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
PubChem CID171028760
Molecular FormulaC11H10F3NO5
Molecular Weight293.20 g/mol
Exact Mass293.05
IUPAC Nameethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1ccc([N+](=O)[O-])cc1OC(F)(F)F
InChIInChI=1S/C11H10F3NO5/c1-2-19-10(16)5-7-3-4-8(15(17)18)6-9(7)20-11(12,13)14/h3-4,6H,2,5H2,1H3
InChIKeyFCJUPYJXVGYZIG-UHFFFAOYSA-N
XLogP2.60
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.60
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

[4-nitro-2-(trifluoromethoxy)phenyl]methanol
CID 171028715
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504
ethyl 2-[5-cyano-4-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654666
ethyl 2-[6-methoxy-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134670252
ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 58007971
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate (CID 171028760) is ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1ccc([N+](=O)[O-])cc1OC(F)(F)F.
What is the InChIKey of ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate?
The InChIKey is FCJUPYJXVGYZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5/c1-2-19-10(16)5-7-3-4-8(15(17)18)6-9(7)20-11(12,13)14/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate has a molecular weight of 293.20 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 171028760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).