(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate

C7H7F5O4 — CID 58963600

IUPAC(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O4/c1-3(13)15-5(16-4(2)14)6(8,9)7(10,11)12/h5H,1-2H3
InChIKeyKCGFAGSUYAROBO-UHFFFAOYSA-N
MW250.12 g/mol
LogP1.64
Rot. Bonds3

About (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate

(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate (PubChem CID 58963600) has the molecular formula C7H7F5O4 and a molecular weight of 250.12 g/mol. Its IUPAC name is (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
PubChem CID58963600
Molecular FormulaC7H7F5O4
Molecular Weight250.12 g/mol
Exact Mass250.03
IUPAC Name(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O4/c1-3(13)15-5(16-4(2)14)6(8,9)7(10,11)12/h5H,1-2H3
InChIKeyKCGFAGSUYAROBO-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
(1-acetyloxy-2,2,2-trifluoroethyl) prop-2-enoate
CID 19366626
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl)-ethoxy-oxophosphanium
CID 130464338
(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate
CID 151246638
(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
CID 162617394
[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate
CID 153060888
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
4,4,5,5,5-pentafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pentan-2-one
CID 175536602
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate?
The IUPAC name of (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate (CID 58963600) is (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate.
What is the SMILES notation for (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate?
The canonical SMILES for (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate is CC(=O)OC(OC(C)=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate?
The InChIKey is KCGFAGSUYAROBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O4/c1-3(13)15-5(16-4(2)14)6(8,9)7(10,11)12/h5H,1-2H3.
What are the key properties of (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate?
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate has a molecular weight of 250.12 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate is sourced from PubChem (CID 58963600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).