[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate

C13H15F9O3 — CID 118200746

IUPAC[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F9O3/c1-6(2)4-8(25-9(23)7(3)11(14,15)16)5-10(24,12(17,18)19)13(20,21)22/h6,8,24H,3-5H2,1-2H3
InChIKeyJUFKTADRGQHXJU-UHFFFAOYSA-N
MW390.24 g/mol
LogP4.31
Rot. Bonds6

About [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate

[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 118200746) has the molecular formula C13H15F9O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID118200746
Molecular FormulaC13H15F9O3
Molecular Weight390.24 g/mol
Exact Mass390.09
IUPAC Name[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F9O3/c1-6(2)4-8(25-9(23)7(3)11(14,15)16)5-10(24,12(17,18)19)13(20,21)22/h6,8,24H,3-5H2,1-2H3
InChIKeyJUFKTADRGQHXJU-UHFFFAOYSA-N
XLogP4.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 54.31
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

1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol
CID 170140135
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
CID 118517370
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 139315383
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-tert-butyl-2,3,3-trimethylpentanoate
CID 134502370
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
heptan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 140569467
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate
CID 23593436
[1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 21041941
4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate (CID 118200746) is [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(CC(C)C)CC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is JUFKTADRGQHXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F9O3/c1-6(2)4-8(25-9(23)7(3)11(14,15)16)5-10(24,12(17,18)19)13(20,21)22/h6,8,24H,3-5H2,1-2H3.
What are the key properties of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate?
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 390.24 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 118200746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).