2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate

C14H12F6O4 — CID 134933411

IUPAC2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate
SMILESC/C(=C(/OC(F)(F)F)C(=O)OCCOC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H12F6O4/c1-9(10-5-3-2-4-6-10)11(24-14(18,19)20)12(21)22-7-8-23-13(15,16)17/h2-6H,7-8H2,1H3/b11-9-
InChIKeyMEOVKOSWYOUURF-LUAWRHEFSA-N
MW358.23 g/mol
LogP4.03
Rot. Bonds6

About 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate

2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate (PubChem CID 134933411) has the molecular formula C14H12F6O4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate
PubChem CID134933411
Molecular FormulaC14H12F6O4
Molecular Weight358.23 g/mol
Exact Mass358.06
IUPAC Name2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate
SMILESC/C(=C(/OC(F)(F)F)C(=O)OCCOC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H12F6O4/c1-9(10-5-3-2-4-6-10)11(24-14(18,19)20)12(21)22-7-8-23-13(15,16)17/h2-6H,7-8H2,1H3/b11-9-
InChIKeyMEOVKOSWYOUURF-LUAWRHEFSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate
CID 134933412
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
N-[2-[2-[2-(trifluoromethoxy)ethyl]hydrazinyl]propan-2-yl]benzamide
CID 176650270
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
benzamide;trifluoromethyl 2,2,2-trifluoroacetate
CID 87606845
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
ethyl (E)-2-benzyl-3-phenylbut-2-enoate
CID 12996325
benzoic acid tritetrafluoroborate
CID 173117311
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
benzyl N,N-bis[2-(trifluoromethoxy)ethyl]carbamate
CID 121233905

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate (CID 134933411) is 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate is C/C(=C(/OC(F)(F)F)C(=O)OCCOC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate?
The InChIKey is MEOVKOSWYOUURF-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H12F6O4/c1-9(10-5-3-2-4-6-10)11(24-14(18,19)20)12(21)22-7-8-23-13(15,16)17/h2-6H,7-8H2,1H3/b11-9-.
What are the key properties of 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate?
2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate has a molecular weight of 358.23 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl (Z)-3-phenyl-2-(trifluoromethoxy)but-2-enoate is sourced from PubChem (CID 134933411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).