2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate

C13H20F5NO3 — CID 159193493

IUPAC2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
SMILESCCC(NC(=O)C(C)(C)CC)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-5-8(19-9(20)11(3,4)6-2)13(17,18)10(21)22-7-12(14,15)16/h8H,5-7H2,1-4H3,(H,19,20)
InChIKeyPQDIPMAJAXYFIK-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.06
Rot. Bonds7

About 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate

2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate (PubChem CID 159193493) has the molecular formula C13H20F5NO3 and a molecular weight of 333.30 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
PubChem CID159193493
Molecular FormulaC13H20F5NO3
Molecular Weight333.30 g/mol
Exact Mass333.14
IUPAC Name2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
SMILESCCC(NC(=O)C(C)(C)CC)C(F)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H20F5NO3/c1-5-8(19-9(20)11(3,4)6-2)13(17,18)10(21)22-7-12(14,15)16/h8H,5-7H2,1-4H3,(H,19,20)
InChIKeyPQDIPMAJAXYFIK-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate (CID 159193493) is 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate is CCC(NC(=O)C(C)(C)CC)C(F)(F)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
The InChIKey is PQDIPMAJAXYFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F5NO3/c1-5-8(19-9(20)11(3,4)6-2)13(17,18)10(21)22-7-12(14,15)16/h8H,5-7H2,1-4H3,(H,19,20).
What are the key properties of 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate has a molecular weight of 333.30 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate is sourced from PubChem (CID 159193493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).