[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate

C12H16F6O3 — CID 59126186

IUPAC[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O3/c1-6(2)5-8(21-9(19)7(3)4)10(20,11(13,14)15)12(16,17)18/h6,8,20H,3,5H2,1-2,4H3
InChIKeyWWHVRFBMTSQRCY-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.38
Rot. Bonds5

About [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate

[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate (PubChem CID 59126186) has the molecular formula C12H16F6O3 and a molecular weight of 322.25 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate
PubChem CID59126186
Molecular FormulaC12H16F6O3
Molecular Weight322.25 g/mol
Exact Mass322.10
IUPAC Name[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O3/c1-6(2)5-8(21-9(19)7(3)4)10(20,11(13,14)15)12(16,17)18/h6,8,20H,3,5H2,1-2,4H3
InChIKeyWWHVRFBMTSQRCY-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate (CID 59126186) is [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC(C)C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate?
The InChIKey is WWHVRFBMTSQRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O3/c1-6(2)5-8(21-9(19)7(3)4)10(20,11(13,14)15)12(16,17)18/h6,8,20H,3,5H2,1-2,4H3.
What are the key properties of [1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate?
[1,1,1-trifluoro-2-hydroxy-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate has a molecular weight of 322.25 g/mol, XLogP of 3.38, 5 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-5-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 59126186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).