methyl 4-nitro-3-(trifluoromethyl)nonanoate

C11H18F3NO4 — CID 10684519

IUPACmethyl 4-nitro-3-(trifluoromethyl)nonanoate
SMILESCCCCCC(C(CC(=O)OC)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C11H18F3NO4/c1-3-4-5-6-9(15(17)18)8(11(12,13)14)7-10(16)19-2/h8-9H,3-7H2,1-2H3
InChIKeyZCOFNTWUKVEZMB-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.95
Rot. Bonds8

About methyl 4-nitro-3-(trifluoromethyl)nonanoate

methyl 4-nitro-3-(trifluoromethyl)nonanoate (PubChem CID 10684519) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 4-nitro-3-(trifluoromethyl)nonanoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-(trifluoromethyl)nonanoate
PubChem CID10684519
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Namemethyl 4-nitro-3-(trifluoromethyl)nonanoate
SMILESCCCCCC(C(CC(=O)OC)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C11H18F3NO4/c1-3-4-5-6-9(15(17)18)8(11(12,13)14)7-10(16)19-2/h8-9H,3-7H2,1-2H3
InChIKeyZCOFNTWUKVEZMB-UHFFFAOYSA-N
XLogP2.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-nitro-3-(trifluoromethyl)nonanoate?
The IUPAC name of methyl 4-nitro-3-(trifluoromethyl)nonanoate (CID 10684519) is methyl 4-nitro-3-(trifluoromethyl)nonanoate.
What is the SMILES notation for methyl 4-nitro-3-(trifluoromethyl)nonanoate?
The canonical SMILES for methyl 4-nitro-3-(trifluoromethyl)nonanoate is CCCCCC(C(CC(=O)OC)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of methyl 4-nitro-3-(trifluoromethyl)nonanoate?
The InChIKey is ZCOFNTWUKVEZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-3-4-5-6-9(15(17)18)8(11(12,13)14)7-10(16)19-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 4-nitro-3-(trifluoromethyl)nonanoate?
methyl 4-nitro-3-(trifluoromethyl)nonanoate has a molecular weight of 285.26 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-(trifluoromethyl)nonanoate is sourced from PubChem (CID 10684519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).