butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C8H9F7O2 — CID 545206

IUPACbutan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-3-4(2)17-5(16)6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3
InChIKeySHORMFSCBZUGOT-UHFFFAOYSA-N
MW270.14 g/mol
LogP3.16
Rot. Bonds4

About butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 545206) has the molecular formula C8H9F7O2 and a molecular weight of 270.14 g/mol. Its IUPAC name is butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namebutan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID545206
Molecular FormulaC8H9F7O2
Molecular Weight270.14 g/mol
Exact Mass270.05
IUPAC Namebutan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O2/c1-3-4(2)17-5(16)6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3
InChIKeySHORMFSCBZUGOT-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 545206) is butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is SHORMFSCBZUGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O2/c1-3-4(2)17-5(16)6(9,10)7(11,12)8(13,14)15/h4H,3H2,1-2H3.
What are the key properties of butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 270.14 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 butan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 545206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).