1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate

C9H11F5O2 — CID 58436090

IUPAC1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate
SMILESO=C(OC(C(F)F)C(F)(F)F)C1CCCC1
InChIInChI=1S/C9H11F5O2/c10-7(11)6(9(12,13)14)16-8(15)5-3-1-2-4-5/h5-7H,1-4H2
InChIKeyQJFRLSJXXTUILC-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.92
Rot. Bonds3

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

1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate (PubChem CID 58436090) has the molecular formula C9H11F5O2 and a molecular weight of 246.17 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate
PubChem CID58436090
Molecular FormulaC9H11F5O2
Molecular Weight246.17 g/mol
Exact Mass246.07
IUPAC Name1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate
SMILESO=C(OC(C(F)F)C(F)(F)F)C1CCCC1
InChIInChI=1S/C9H11F5O2/c10-7(11)6(9(12,13)14)16-8(15)5-3-1-2-4-5/h5-7H,1-4H2
InChIKeyQJFRLSJXXTUILC-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate?
The IUPAC name of 1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate (CID 58436090) is 1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate.
What is the SMILES notation for 1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate?
The canonical SMILES for 1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate is O=C(OC(C(F)F)C(F)(F)F)C1CCCC1.
What is the InChIKey of 1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate?
The InChIKey is QJFRLSJXXTUILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5O2/c10-7(11)6(9(12,13)14)16-8(15)5-3-1-2-4-5/h5-7H,1-4H2.
What are the key properties of 1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate?
1,1,1,3,3-pentafluoropropan-2-yl cyclopentanecarboxylate has a molecular weight of 246.17 g/mol, XLogP of 2.92, 3 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 cyclopentanecarboxylate is sourced from PubChem (CID 58436090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).