ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate

C7H7F6NO3 — CID 13287397

IUPACethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)/C(=N\O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO3/c1-2-17-5(15)3(14-16)4(6(8,9)10)7(11,12)13/h4,16H,2H2,1H3/b14-3-
InChIKeyITTBYWRBOZBQSY-BNNQUZSASA-N
MW267.12 g/mol
LogP2.12
Rot. Bonds3

About ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate

ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate (PubChem CID 13287397) has the molecular formula C7H7F6NO3 and a molecular weight of 267.12 g/mol. Its IUPAC name is ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate
PubChem CID13287397
Molecular FormulaC7H7F6NO3
Molecular Weight267.12 g/mol
Exact Mass267.03
IUPAC Nameethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)/C(=N\O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO3/c1-2-17-5(15)3(14-16)4(6(8,9)10)7(11,12)13/h4,16H,2H2,1H3/b14-3-
InChIKeyITTBYWRBOZBQSY-BNNQUZSASA-N
XLogP2.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate (CID 13287397) is ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate is CCOC(=O)/C(=N\O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate?
The InChIKey is ITTBYWRBOZBQSY-BNNQUZSASA-N. The full InChI is InChI=1S/C7H7F6NO3/c1-2-17-5(15)3(14-16)4(6(8,9)10)7(11,12)13/h4,16H,2H2,1H3/b14-3-.
What are the key properties of ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate?
ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate has a molecular weight of 267.12 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-4,4,4-trifluoro-2-hydroxyimino-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 13287397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).