methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate

C6H8F3NO4 — CID 15370913

IUPACmethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C6H8F3NO4/c1-14-5(11)2-4(3-10(12)13)6(7,8)9/h4H,2-3H2,1H3
InChIKeyQWJFTBRHRRBECG-UHFFFAOYSA-N
MW215.13 g/mol
LogP1.00
Rot. Bonds4

About methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate

methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate (PubChem CID 15370913) has the molecular formula C6H8F3NO4 and a molecular weight of 215.13 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate
PubChem CID15370913
Molecular FormulaC6H8F3NO4
Molecular Weight215.13 g/mol
Exact Mass215.04
IUPAC Namemethyl 4,4,4-trifluoro-3-(nitromethyl)butanoate
SMILESCOC(=O)CC(C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C6H8F3NO4/c1-14-5(11)2-4(3-10(12)13)6(7,8)9/h4H,2-3H2,1H3
InChIKeyQWJFTBRHRRBECG-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
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 4,4,4-trifluoro-3-(nitromethyl)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate (CID 15370913) is methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate is COC(=O)CC(C[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate?
The InChIKey is QWJFTBRHRRBECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO4/c1-14-5(11)2-4(3-10(12)13)6(7,8)9/h4H,2-3H2,1H3.
What are the key properties of methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate?
methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate has a molecular weight of 215.13 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-(nitromethyl)butanoate is sourced from PubChem (CID 15370913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).