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

C8H12F3NO4 — CID 176996358

IUPACethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate
SMILESCCOC(=O)CC(C)(C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-3-16-6(13)4-7(2,5-12(14)15)8(9,10)11/h3-5H2,1-2H3
InChIKeySWNAYUHBKUPBTC-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.78
Rot. Bonds5

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

ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate (PubChem CID 176996358) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate
PubChem CID176996358
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Nameethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate
SMILESCCOC(=O)CC(C)(C[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-3-16-6(13)4-7(2,5-12(14)15)8(9,10)11/h3-5H2,1-2H3
InChIKeySWNAYUHBKUPBTC-UHFFFAOYSA-N
XLogP1.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.78
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 ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate (CID 176996358) is ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate is CCOC(=O)CC(C)(C[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate?
The InChIKey is SWNAYUHBKUPBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-3-16-6(13)4-7(2,5-12(14)15)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate?
ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate has a molecular weight of 243.18 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-methyl-3-(nitromethyl)butanoate is sourced from PubChem (CID 176996358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).