2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate

C11H4F8O3 — CID 167537684

IUPAC2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
SMILESO=C(C=C(O)c1c(F)c(F)c(F)c(F)c1F)OCC(F)(F)F
InChIInChI=1S/C11H4F8O3/c12-6-5(7(13)9(15)10(16)8(6)14)3(20)1-4(21)22-2-11(17,18)19/h1,20H,2H2
InChIKeyGPKLSCDMDOUIRO-UHFFFAOYSA-N
MW336.13 g/mol
LogP3.39
Rot. Bonds3

About 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate

2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate (PubChem CID 167537684) has the molecular formula C11H4F8O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
PubChem CID167537684
Molecular FormulaC11H4F8O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Name2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
SMILESO=C(C=C(O)c1c(F)c(F)c(F)c(F)c1F)OCC(F)(F)F
InChIInChI=1S/C11H4F8O3/c12-6-5(7(13)9(15)10(16)8(6)14)3(20)1-4(21)22-2-11(17,18)19/h1,20H,2H2
InChIKeyGPKLSCDMDOUIRO-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate
CID 102048731
(Z)-4-hydroxy-4-(2,3,4,5,6-pentafluorophenyl)but-3-en-2-one
CID 12540839
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
2,2,3,3,3-pentafluoropropyl prop-2-enoate;2,2,2-trifluoroethyl prop-2-enoate
CID 134264826
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
CID 18939209
2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate
CID 87690665
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170506
(2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate
CID 143972026

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate (CID 167537684) is 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate is O=C(C=C(O)c1c(F)c(F)c(F)c(F)c1F)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
The InChIKey is GPKLSCDMDOUIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F8O3/c12-6-5(7(13)9(15)10(16)8(6)14)3(20)1-4(21)22-2-11(17,18)19/h1,20H,2H2.
What are the key properties of 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate?
2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate has a molecular weight of 336.13 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate is sourced from PubChem (CID 167537684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).