(E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate

C7H5F6O2- — CID 18651610

IUPAC(E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate
SMILESC/C(=C\C(F)(C(F)F)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C7H6F6O2/c1-3(4(14)15)2-6(10,5(8)9)7(11,12)13/h2,5H,1H3,(H,14,15)/p-1/b3-2+
InChIKeyQGIHMUPTASZNIF-NSCUHMNNSA-M
MW235.10 g/mol
LogP1.22
Rot. Bonds3

About (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate

(E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate (PubChem CID 18651610) has the molecular formula C7H5F6O2- and a molecular weight of 235.10 g/mol. Its IUPAC name is (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate.

Molecular Properties

Compound Name(E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate
PubChem CID18651610
Molecular FormulaC7H5F6O2-
Molecular Weight235.10 g/mol
Exact Mass235.02
IUPAC Name(E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate
SMILESC/C(=C\C(F)(C(F)F)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C7H6F6O2/c1-3(4(14)15)2-6(10,5(8)9)7(11,12)13/h2,5H,1H3,(H,14,15)/p-1/b3-2+
InChIKeyQGIHMUPTASZNIF-NSCUHMNNSA-M
XLogP1.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate?
The IUPAC name of (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate (CID 18651610) is (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate.
What is the SMILES notation for (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate?
The canonical SMILES for (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate is C/C(=C\C(F)(C(F)F)C(F)(F)F)C(=O)[O-].
What is the InChIKey of (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate?
The InChIKey is QGIHMUPTASZNIF-NSCUHMNNSA-M. The full InChI is InChI=1S/C7H6F6O2/c1-3(4(14)15)2-6(10,5(8)9)7(11,12)13/h2,5H,1H3,(H,14,15)/p-1/b3-2+.
What are the key properties of (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate?
(E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate has a molecular weight of 235.10 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate is sourced from PubChem (CID 18651610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).