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

C11H10F3NO4 — CID 124507305

IUPACmethyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO4/c1-6(10(16)19-2)7-3-4-9(15(17)18)8(5-7)11(12,13)14/h3-6H,1-2H3/t6-/m1/s1
InChIKeyOPNLBVIKDXAQMT-ZCFIWIBFSA-N
MW277.20 g/mol
LogP2.89
Rot. Bonds3

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

methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 124507305) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
PubChem CID124507305
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Namemethyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO4/c1-6(10(16)19-2)7-3-4-9(15(17)18)8(5-7)11(12,13)14/h3-6H,1-2H3/t6-/m1/s1
InChIKeyOPNLBVIKDXAQMT-ZCFIWIBFSA-N
XLogP2.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.89
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 (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate (CID 124507305) is methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is OPNLBVIKDXAQMT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-6(10(16)19-2)7-3-4-9(15(17)18)8(5-7)11(12,13)14/h3-6H,1-2H3/t6-/m1/s1.
What are the key properties of methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate?
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 277.20 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 124507305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).