2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid

C11H8F3NO4 — CID 150141740

IUPAC2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc(CC(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)6-8-3-1-2-7(4-8)5-9(10(16)17)15(18)19/h1-5H,6H2,(H,16,17)
InChIKeyFDKQNNRILRIMFS-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.49
Rot. Bonds4

About 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid

2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid (PubChem CID 150141740) has the molecular formula C11H8F3NO4 and a molecular weight of 275.18 g/mol. Its IUPAC name is 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid
PubChem CID150141740
Molecular FormulaC11H8F3NO4
Molecular Weight275.18 g/mol
Exact Mass275.04
IUPAC Name2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc(CC(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C11H8F3NO4/c12-11(13,14)6-8-3-1-2-7(4-8)5-9(10(16)17)15(18)19/h1-5H,6H2,(H,16,17)
InChIKeyFDKQNNRILRIMFS-UHFFFAOYSA-N
XLogP2.49
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Nitro-3-phenylprop-2-enoic acid
CID 54529426
2-[3-[3-(Trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
CID 56636125
3-Fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56993438
2-[3-[3-(Trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
CID 57270717
[(1Z,3Z)-1-carboxy-5-(4-fluorophenyl)penta-1,3-dienyl]-hydroxyazanium
CID 143149453
(E)-2-amino-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 104830887
(E)-2-amino-3-(2,6-difluoro-3-methylphenyl)prop-2-enoic acid
CID 104831027
(E)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 107289865
(2Z,4Z)-6-(4-fluorophenyl)-2-(hydroxyamino)hexa-2,4-dienoic acid
CID 143149454
(E)-2-nitro-3-phenylprop-2-enoic acid
CID 13254198
3-[4-(2-Carboxyethenyl)phenyl]-2-nitroprop-2-enoic acid
CID 53821159
3-(4-Ethylphenyl)-2-nitroprop-2-enoic acid
CID 54178131

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid (CID 150141740) is 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid is O=C(O)C(=Cc1cccc(CC(F)(F)F)c1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid?
The InChIKey is FDKQNNRILRIMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4/c12-11(13,14)6-8-3-1-2-7(4-8)5-9(10(16)17)15(18)19/h1-5H,6H2,(H,16,17).
What are the key properties of 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid?
2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid has a molecular weight of 275.18 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 150141740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).