methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate

C12H17F6NO4 — CID 54490919

IUPACmethyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate
SMILESCCCCCC([N+](=O)[O-])C(CC(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO4/c1-3-4-5-6-8(19(21)22)10(11(13,14)15,12(16,17)18)7-9(20)23-2/h8H,3-7H2,1-2H3
InChIKeyXVQTVRJVHYPJHB-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.89
Rot. Bonds8

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

methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate (PubChem CID 54490919) has the molecular formula C12H17F6NO4 and a molecular weight of 353.26 g/mol. Its IUPAC name is methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate.

Molecular Properties

Compound Namemethyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate
PubChem CID54490919
Molecular FormulaC12H17F6NO4
Molecular Weight353.26 g/mol
Exact Mass353.11
IUPAC Namemethyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate
SMILESCCCCCC([N+](=O)[O-])C(CC(=O)OC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6NO4/c1-3-4-5-6-8(19(21)22)10(11(13,14)15,12(16,17)18)7-9(20)23-2/h8H,3-7H2,1-2H3
InChIKeyXVQTVRJVHYPJHB-UHFFFAOYSA-N
XLogP3.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.89
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'}

Analyze methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate?
The IUPAC name of methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate (CID 54490919) is methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate.
What is the SMILES notation for methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate?
The canonical SMILES for methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate is CCCCCC([N+](=O)[O-])C(CC(=O)OC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate?
The InChIKey is XVQTVRJVHYPJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO4/c1-3-4-5-6-8(19(21)22)10(11(13,14)15,12(16,17)18)7-9(20)23-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate?
methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate has a molecular weight of 353.26 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3,3-bis(trifluoromethyl)nonanoate is sourced from PubChem (CID 54490919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).