2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate

C14H25F3O2 — CID 162556253

IUPAC2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate
SMILESCCCC(C)C(C)(CC(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H25F3O2/c1-6-7-11(4)13(5,8-10(2)3)12(18)19-9-14(15,16)17/h10-11H,6-9H2,1-5H3
InChIKeyMLPFNABBBXTVQE-UHFFFAOYSA-N
MW282.35 g/mol
LogP4.58
Rot. Bonds7

About 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate

2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate (PubChem CID 162556253) has the molecular formula C14H25F3O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate
PubChem CID162556253
Molecular FormulaC14H25F3O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC Name2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate
SMILESCCCC(C)C(C)(CC(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H25F3O2/c1-6-7-11(4)13(5,8-10(2)3)12(18)19-9-14(15,16)17/h10-11H,6-9H2,1-5H3
InChIKeyMLPFNABBBXTVQE-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate 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

2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
2-ethoxycarbonyl-2,3-dimethylhexanoic acid
CID 107889825
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
2,2,2-trifluoroethyl 2-ethyl-2-methylpentanoate
CID 139362815
[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
CID 110192843
[3-ethyl-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89367169
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706790
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
ethyl (3S)-2-ethoxy-2,3-dimethylhexanoate
CID 118201125
ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
CID 62398575
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate (CID 162556253) is 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate is CCCC(C)C(C)(CC(C)C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate?
The InChIKey is MLPFNABBBXTVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2/c1-6-7-11(4)13(5,8-10(2)3)12(18)19-9-14(15,16)17/h10-11H,6-9H2,1-5H3.
What are the key properties of 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate?
2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate has a molecular weight of 282.35 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,3-dimethyl-2-(2-methylpropyl)hexanoate is sourced from PubChem (CID 162556253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).