(1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol

C13H21F7O3 — CID 91236073

IUPAC(1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol
SMILESCCC(C)(C)C(=O)OC(C)(C)CF.OC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C10H19FO2.C3H2F6O/c1-6-9(2,3)8(12)13-10(4,5)7-11;4-1(5)2(6,10)3(7,8)9/h6-7H2,1-5H3;1,10H
InChIKeyXIXLLYCPIIUGMQ-UHFFFAOYSA-N
MW358.29 g/mol
LogP4.19
Rot. Bonds5

About (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol

(1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol (PubChem CID 91236073) has the molecular formula C13H21F7O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name(1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol
PubChem CID91236073
Molecular FormulaC13H21F7O3
Molecular Weight358.29 g/mol
Exact Mass358.14
IUPAC Name(1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol
SMILESCCC(C)(C)C(=O)OC(C)(C)CF.OC(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C10H19FO2.C3H2F6O/c1-6-9(2,3)8(12)13-10(4,5)7-11;4-1(5)2(6,10)3(7,8)9/h6-7H2,1-5H3;1,10H
InChIKeyXIXLLYCPIIUGMQ-UHFFFAOYSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxy-2-methylpentan-2-yl] 2,2-dimethylbutanoate
CID 58881393
[3-ethyl-1,1,1-trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 2,2-dimethylbutanoate
CID 58545316
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate
CID 118912389
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
1,1,1,2,3,3-hexafluoropropan-2-ol;2-hydroxyacetic acid
CID 18450446
methane;methyl 2,2-dimethylbutanoate
CID 161256043
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol?
The IUPAC name of (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol (CID 91236073) is (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol?
The canonical SMILES for (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol is CCC(C)(C)C(=O)OC(C)(C)CF.OC(F)(C(F)F)C(F)(F)F.
What is the InChIKey of (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol?
The InChIKey is XIXLLYCPIIUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2.C3H2F6O/c1-6-9(2,3)8(12)13-10(4,5)7-11;4-1(5)2(6,10)3(7,8)9/h6-7H2,1-5H3;1,10H.
What are the key properties of (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol?
(1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol has a molecular weight of 358.29 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-2-methylpropan-2-yl) 2,2-dimethylbutanoate;1,1,1,2,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 91236073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).