methyl 5,5,5-trifluoro-4-nitropentanoate

C6H8F3NO4 — CID 14419794

IUPACmethyl 5,5,5-trifluoro-4-nitropentanoate
SMILESCOC(=O)CCC([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C6H8F3NO4/c1-14-5(11)3-2-4(10(12)13)6(7,8)9/h4H,2-3H2,1H3
InChIKeyPMZIGTAERQZZBQ-UHFFFAOYSA-N
MW215.13 g/mol
LogP1.15
Rot. Bonds4

About methyl 5,5,5-trifluoro-4-nitropentanoate

methyl 5,5,5-trifluoro-4-nitropentanoate (PubChem CID 14419794) has the molecular formula C6H8F3NO4 and a molecular weight of 215.13 g/mol. Its IUPAC name is methyl 5,5,5-trifluoro-4-nitropentanoate.

Molecular Properties

Compound Namemethyl 5,5,5-trifluoro-4-nitropentanoate
PubChem CID14419794
Molecular FormulaC6H8F3NO4
Molecular Weight215.13 g/mol
Exact Mass215.04
IUPAC Namemethyl 5,5,5-trifluoro-4-nitropentanoate
SMILESCOC(=O)CCC([N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C6H8F3NO4/c1-14-5(11)3-2-4(10(12)13)6(7,8)9/h4H,2-3H2,1H3
InChIKeyPMZIGTAERQZZBQ-UHFFFAOYSA-N
XLogP1.15
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 51.15
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 5,5,5-trifluoro-4-nitropentanoate?
The IUPAC name of methyl 5,5,5-trifluoro-4-nitropentanoate (CID 14419794) is methyl 5,5,5-trifluoro-4-nitropentanoate.
What is the SMILES notation for methyl 5,5,5-trifluoro-4-nitropentanoate?
The canonical SMILES for methyl 5,5,5-trifluoro-4-nitropentanoate is COC(=O)CCC([N+](=O)[O-])C(F)(F)F.
What is the InChIKey of methyl 5,5,5-trifluoro-4-nitropentanoate?
The InChIKey is PMZIGTAERQZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO4/c1-14-5(11)3-2-4(10(12)13)6(7,8)9/h4H,2-3H2,1H3.
What are the key properties of methyl 5,5,5-trifluoro-4-nitropentanoate?
methyl 5,5,5-trifluoro-4-nitropentanoate has a molecular weight of 215.13 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,5-trifluoro-4-nitropentanoate is sourced from PubChem (CID 14419794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).