ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate

C11H10F3NO4 — CID 139643974

IUPACethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(c1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C11H10F3NO4/c1-2-19-10(16)9(11(12,13)14)7-5-3-4-6-8(7)15(17)18/h3-6,9H,2H2,1H3
InChIKeyKORXRVNJZQOONZ-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.80
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate

ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate (PubChem CID 139643974) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate
PubChem CID139643974
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Nameethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(c1ccccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C11H10F3NO4/c1-2-19-10(16)9(11(12,13)14)7-5-3-4-6-8(7)15(17)18/h3-6,9H,2H2,1H3
InChIKeyKORXRVNJZQOONZ-UHFFFAOYSA-N
XLogP2.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-Nitrophenyl)acetic acid
CID 77337
Benzeneacetic acid, alpha-(2,4-dinitrophenyl)-2,4-dinitro-, ethyl ester
CID 22085
Ethyl 4-nitrophenylacetate
CID 79517
Methyl 2-(2-nitrophenyl)acetate
CID 520464
2-(4-Nitrophenyl)butyric acid
CID 24047
(2-Nitro-4-trifluorobenzyl)acetic acid
CID 74433
Dimethyl 2-(2-nitrophenyl)malonate
CID 5192815
Methyl p-nitrophenylacetate
CID 270191
Diethyl 2-(2-nitrobenzyl)malonate
CID 309274
2-(4-Nitrophenyl)propionic acid
CID 89244
Tert-butyl 2-(2-nitrophenyl)acetate
CID 11622800
4-(2-nitrophenyl)-3-phenyl-2H-furan-5-one
CID 2357762

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate (CID 139643974) is ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate is CCOC(=O)C(c1ccccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate?
The InChIKey is KORXRVNJZQOONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-2-19-10(16)9(11(12,13)14)7-5-3-4-6-8(7)15(17)18/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate?
ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate has a molecular weight of 277.20 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(2-nitrophenyl)propanoate is sourced from PubChem (CID 139643974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).