methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate

C10H8F3NO4 — CID 71627082

IUPACmethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8F3NO4/c1-18-9(15)5-6-2-3-7(10(11,12)13)8(4-6)14(16)17/h2-4H,5H2,1H3
InChIKeyPQCKYJGCSKXVGG-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate

methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 71627082) has the molecular formula C10H8F3NO4 and a molecular weight of 263.17 g/mol. Its IUPAC name is methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate
PubChem CID71627082
Molecular FormulaC10H8F3NO4
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Namemethyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8F3NO4/c1-18-9(15)5-6-2-3-7(10(11,12)13)8(4-6)14(16)17/h2-4H,5H2,1H3
InChIKeyPQCKYJGCSKXVGG-UHFFFAOYSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.33
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 methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate (CID 71627082) is methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is PQCKYJGCSKXVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4/c1-18-9(15)5-6-2-3-7(10(11,12)13)8(4-6)14(16)17/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 263.17 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-nitro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 71627082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).