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

C14H22F6O3 — CID 118517370

IUPAC[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)C
InChIInChI=1S/C14H22F6O3/c1-8(2)6-9(23-10(21)11(3,4)5)7-12(22,13(15,16)17)14(18,19)20/h8-9,22H,6-7H2,1-5H3
InChIKeyYQIUYGKVSGJSHV-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.24
Rot. Bonds5

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

[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate (PubChem CID 118517370) has the molecular formula C14H22F6O3 and a molecular weight of 352.32 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
PubChem CID118517370
Molecular FormulaC14H22F6O3
Molecular Weight352.32 g/mol
Exact Mass352.15
IUPAC Name[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)C
InChIInChI=1S/C14H22F6O3/c1-8(2)6-9(23-10(21)11(3,4)5)7-12(22,13(15,16)17)14(18,19)20/h8-9,22H,6-7H2,1-5H3
InChIKeyYQIUYGKVSGJSHV-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[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
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol
CID 170140135
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 158930773
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
CID 89140128
CID 89140128
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
1,3-bis(trifluoromethoxy)propan-2-yl 2,2-dimethylpropanoate
CID 146641183
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
(4-hydroxy-6-methylheptan-2-yl) 2,2-dimethylpropanoate
CID 174452396
3-(2,2-dimethylpropanoyloxy)-2,2-difluorobutanoic acid
CID 164747254

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate (CID 118517370) is [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate is CC(C)CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C(C)(C)C.
What is the InChIKey of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate?
The InChIKey is YQIUYGKVSGJSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F6O3/c1-8(2)6-9(23-10(21)11(3,4)5)7-12(22,13(15,16)17)14(18,19)20/h8-9,22H,6-7H2,1-5H3.
What are the key properties of [1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate?
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 352.32 g/mol, XLogP of 4.24, 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-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118517370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).