1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate

C12H18F6O2 — CID 87171126

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate
SMILESCCCC(C)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H18F6O2/c1-5-6-10(4,7(2)3)9(19)20-8(11(13,14)15)12(16,17)18/h7-8H,5-6H2,1-4H3
InChIKeyMFXYJEQEZKYNDW-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.49
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate (PubChem CID 87171126) has the molecular formula C12H18F6O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate
PubChem CID87171126
Molecular FormulaC12H18F6O2
Molecular Weight308.26 g/mol
Exact Mass308.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate
SMILESCCCC(C)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H18F6O2/c1-5-6-10(4,7(2)3)9(19)20-8(11(13,14)15)12(16,17)18/h7-8H,5-6H2,1-4H3
InChIKeyMFXYJEQEZKYNDW-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate 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

5-methyl-5-propan-2-yloctan-4-one
CID 123521732
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-difluoro-3-oxopentanoate
CID 166734215
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate
CID 144561227
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate
CID 146607097
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
CID 58005005
[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 89030597
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) carbonate
CID 10959380

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate (CID 87171126) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate is CCCC(C)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate?
The InChIKey is MFXYJEQEZKYNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O2/c1-5-6-10(4,7(2)3)9(19)20-8(11(13,14)15)12(16,17)18/h7-8H,5-6H2,1-4H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate has a molecular weight of 308.26 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 87171126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).