[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate

C13H16F6O3 — CID 166810519

IUPAC[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC1CCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O3/c1-2-10(20)22-9(7-8-5-3-4-6-8)11(21,12(14,15)16)13(17,18)19/h2,8-9,21H,1,3-7H2
InChIKeyHEHAJEYFYWNMQK-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.52
Rot. Bonds5

About [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate

[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate (PubChem CID 166810519) has the molecular formula C13H16F6O3 and a molecular weight of 334.26 g/mol. Its IUPAC name is [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate
PubChem CID166810519
Molecular FormulaC13H16F6O3
Molecular Weight334.26 g/mol
Exact Mass334.10
IUPAC Name[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(CC1CCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O3/c1-2-10(20)22-9(7-8-5-3-4-6-8)11(21,12(14,15)16)13(17,18)19/h2,8-9,21H,1,3-7H2
InChIKeyHEHAJEYFYWNMQK-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.52
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

[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] prop-2-enoate
CID 118679863
[1-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxy-3-[4-[2-[4-[3-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxy-2-prop-2-enoyloxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxypropan-2-yl] prop-2-enoate
CID 140536714
[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclohexyl]methyl prop-2-enoate
CID 166816208
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725
4-[2-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 118231735
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
ethylcyclooctane;methyl prop-2-enoate
CID 158888004
1,1,1,3,3-pentafluoropropan-2-yl prop-2-enoate
CID 87389803
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-prop-2-enoyloxydecyl) prop-2-enoate
CID 87166349
1-cyclohexyl-3,3-difluorobutan-2-ol
CID 131122835
methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
CID 138566994

Frequently Asked Questions

What is the IUPAC name of [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate?
The IUPAC name of [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate (CID 166810519) is [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate?
The canonical SMILES for [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate is C=CC(=O)OC(CC1CCCC1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate?
The InChIKey is HEHAJEYFYWNMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O3/c1-2-10(20)22-9(7-8-5-3-4-6-8)11(21,12(14,15)16)13(17,18)19/h2,8-9,21H,1,3-7H2.
What are the key properties of [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate?
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate has a molecular weight of 334.26 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate is sourced from PubChem (CID 166810519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).