1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate

C9H13F5O2 — CID 58984108

IUPAC1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(F)F)C(F)(F)F
InChIInChI=1S/C9H13F5O2/c1-4-8(2,3)7(15)16-5(6(10)11)9(12,13)14/h5-6H,4H2,1-3H3
InChIKeyPYVPYWGZVAULCR-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.16
Rot. Bonds4

About 1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate

1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 58984108) has the molecular formula C9H13F5O2 and a molecular weight of 248.19 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID58984108
Molecular FormulaC9H13F5O2
Molecular Weight248.19 g/mol
Exact Mass248.08
IUPAC Name1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(F)F)C(F)(F)F
InChIInChI=1S/C9H13F5O2/c1-4-8(2,3)7(15)16-5(6(10)11)9(12,13)14/h5-6H,4H2,1-3H3
InChIKeyPYVPYWGZVAULCR-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate
CID 59126267
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate
CID 90707424
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
CID 159165579
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate
CID 90775897
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
[1,1-difluoro-1-[phosphanyl(bis-phosphanylidene)-λ6-sulfanyl]propan-2-yl] 2,2-dimethylbutanoate
CID 89272636
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
(3,3,6,6-tetrafluoro-2-methylhexan-2-yl) 2,2-dimethylbutanoate
CID 118912389
1-ethoxypropyl 2,2-dimethylbutanoate
CID 20767514
acetyl 2,2-dimethylbutaneperoxoate
CID 134215753

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate (CID 58984108) is 1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is PYVPYWGZVAULCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5O2/c1-4-8(2,3)7(15)16-5(6(10)11)9(12,13)14/h5-6H,4H2,1-3H3.
What are the key properties of 1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate?
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 248.19 g/mol, XLogP of 3.16, 4 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-pentafluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 58984108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).