(3-nitrophenyl)methyl 2,2,2-trifluoroacetate

C9H6F3NO4 — CID 91699322

IUPAC(3-nitrophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C9H6F3NO4/c10-9(11,12)8(14)17-5-6-2-1-3-7(4-6)13(15)16/h1-4H,5H2
InChIKeyAUJHIPQYLBWCBG-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.20
Rot. Bonds3

About (3-nitrophenyl)methyl 2,2,2-trifluoroacetate

(3-nitrophenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 91699322) has the molecular formula C9H6F3NO4 and a molecular weight of 249.14 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2,2,2-trifluoroacetate
PubChem CID91699322
Molecular FormulaC9H6F3NO4
Molecular Weight249.14 g/mol
Exact Mass249.02
IUPAC Name(3-nitrophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C9H6F3NO4/c10-9(11,12)8(14)17-5-6-2-1-3-7(4-6)13(15)16/h1-4H,5H2
InChIKeyAUJHIPQYLBWCBG-UHFFFAOYSA-N
XLogP2.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (3-nitrophenyl)methyl 2,2,2-trifluoroacetate (CID 91699322) is (3-nitrophenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (3-nitrophenyl)methyl 2,2,2-trifluoroacetate is O=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of (3-nitrophenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is AUJHIPQYLBWCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4/c10-9(11,12)8(14)17-5-6-2-1-3-7(4-6)13(15)16/h1-4H,5H2.
What are the key properties of (3-nitrophenyl)methyl 2,2,2-trifluoroacetate?
(3-nitrophenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 249.14 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91699322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).