(4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate

C6H6F5NO2 — CID 135354449

IUPAC(4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCC1(F)F)C(F)(F)F
InChIInChI=1S/C6H6F5NO2/c7-5(8)2-12-1-3(5)14-4(13)6(9,10)11/h3,12H,1-2H2
InChIKeyVMFHXPGORBZLOO-UHFFFAOYSA-N
MW219.11 g/mol
LogP0.70
Rot. Bonds1

About (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate

(4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate (PubChem CID 135354449) has the molecular formula C6H6F5NO2 and a molecular weight of 219.11 g/mol. Its IUPAC name is (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate
PubChem CID135354449
Molecular FormulaC6H6F5NO2
Molecular Weight219.11 g/mol
Exact Mass219.03
IUPAC Name(4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(OC1CNCC1(F)F)C(F)(F)F
InChIInChI=1S/C6H6F5NO2/c7-5(8)2-12-1-3(5)14-4(13)6(9,10)11/h3,12H,1-2H2
InChIKeyVMFHXPGORBZLOO-UHFFFAOYSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate (CID 135354449) is (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate is O=C(OC1CNCC1(F)F)C(F)(F)F.
What is the InChIKey of (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is VMFHXPGORBZLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5NO2/c7-5(8)2-12-1-3(5)14-4(13)6(9,10)11/h3,12H,1-2H2.
What are the key properties of (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate?
(4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 219.11 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropyrrolidin-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 135354449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).