[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate

C13H16F6O3 — CID 58999843

IUPAC[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H16F6O3/c1-8(2)9(20)22-10(5-3-4-6-10)7-11(21,12(14,15)16)13(17,18)19/h21H,1,3-7H2,2H3
InChIKeyFIYHDNQJGPWFLG-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.66
Rot. Bonds4

About [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate

[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate (PubChem CID 58999843) has the molecular formula C13H16F6O3 and a molecular weight of 334.26 g/mol. Its IUPAC name is [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
PubChem CID58999843
Molecular FormulaC13H16F6O3
Molecular Weight334.26 g/mol
Exact Mass334.10
IUPAC Name[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H16F6O3/c1-8(2)9(20)22-10(5-3-4-6-10)7-11(21,12(14,15)16)13(17,18)19/h21H,1,3-7H2,2H3
InChIKeyFIYHDNQJGPWFLG-UHFFFAOYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 130411163
[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 90250893
[5-ethyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclodecyl] 2-methylprop-2-enoate
CID 129118739
(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
CID 170852401
[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] 2-methylprop-2-enoate
CID 89027286
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
CID 140866507
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 159841949
[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
CID 118548747
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
[4-ethyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]cyclohexyl] 2-methylprop-2-enoate
CID 129118646
[1-(1,1,3,3,3-pentafluoro-2-methyl-2-trimethylsilyloxypropyl)cyclohexyl] 2-methylprop-2-enoate
CID 58995526

Frequently Asked Questions

What is the IUPAC name of [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate (CID 58999843) is [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC(O)(C(F)(F)F)C(F)(F)F)CCCC1.
What is the InChIKey of [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate?
The InChIKey is FIYHDNQJGPWFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O3/c1-8(2)9(20)22-10(5-3-4-6-10)7-11(21,12(14,15)16)13(17,18)19/h21H,1,3-7H2,2H3.
What are the key properties of [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate?
[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 334.26 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58999843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).