ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate

C9H9F3O3 — CID 101251034

IUPACethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate
SMILESC#CCO/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-3-5-15-7(9(10,11)12)6-8(13)14-4-2/h1,6H,4-5H2,2H3/b7-6-
InChIKeyAFZCARFFKOFIPA-SREVYHEPSA-N
MW222.16 g/mol
LogP1.65
Rot. Bonds4

About ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate

ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate (PubChem CID 101251034) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate
PubChem CID101251034
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate
SMILESC#CCO/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H9F3O3/c1-3-5-15-7(9(10,11)12)6-8(13)14-4-2/h1,6H,4-5H2,2H3/b7-6-
InChIKeyAFZCARFFKOFIPA-SREVYHEPSA-N
XLogP1.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate (CID 101251034) is ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate is C#CCO/C(=C\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate?
The InChIKey is AFZCARFFKOFIPA-SREVYHEPSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-3-5-15-7(9(10,11)12)6-8(13)14-4-2/h1,6H,4-5H2,2H3/b7-6-.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate has a molecular weight of 222.16 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-prop-2-ynoxybut-2-enoate is sourced from PubChem (CID 101251034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).