1,1,1,2,2-pentafluoropentan-3-yl acetate

C7H9F5O2 — CID 154326138

IUPAC1,1,1,2,2-pentafluoropentan-3-yl acetate
SMILESCCC(OC(C)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O2/c1-3-5(14-4(2)13)6(8,9)7(10,11)12/h5H,3H2,1-2H3
InChIKeyUJGCJRDLQOVJFX-UHFFFAOYSA-N
MW220.14 g/mol
LogP2.53
Rot. Bonds3

About 1,1,1,2,2-pentafluoropentan-3-yl acetate

1,1,1,2,2-pentafluoropentan-3-yl acetate (PubChem CID 154326138) has the molecular formula C7H9F5O2 and a molecular weight of 220.14 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoropentan-3-yl acetate.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoropentan-3-yl acetate
PubChem CID154326138
Molecular FormulaC7H9F5O2
Molecular Weight220.14 g/mol
Exact Mass220.05
IUPAC Name1,1,1,2,2-pentafluoropentan-3-yl acetate
SMILESCCC(OC(C)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5O2/c1-3-5(14-4(2)13)6(8,9)7(10,11)12/h5H,3H2,1-2H3
InChIKeyUJGCJRDLQOVJFX-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.14
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
CID 58963600
(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate
CID 21451125
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl)-ethoxy-oxophosphanium
CID 130464338
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
CID 174648385
1,1,1,2,2-pentafluoropentan-3-yl sulfate
CID 154047276
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
CID 118548748
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
1-silylpropyl acetate
CID 173180610

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoropentan-3-yl acetate?
The IUPAC name of 1,1,1,2,2-pentafluoropentan-3-yl acetate (CID 154326138) is 1,1,1,2,2-pentafluoropentan-3-yl acetate.
What is the SMILES notation for 1,1,1,2,2-pentafluoropentan-3-yl acetate?
The canonical SMILES for 1,1,1,2,2-pentafluoropentan-3-yl acetate is CCC(OC(C)=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoropentan-3-yl acetate?
The InChIKey is UJGCJRDLQOVJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O2/c1-3-5(14-4(2)13)6(8,9)7(10,11)12/h5H,3H2,1-2H3.
What are the key properties of 1,1,1,2,2-pentafluoropentan-3-yl acetate?
1,1,1,2,2-pentafluoropentan-3-yl acetate has a molecular weight of 220.14 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoropentan-3-yl acetate is sourced from PubChem (CID 154326138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).