2,3,3-trifluorobutyl 3-acetamidopropanoate

C9H14F3NO3 — CID 163797023

IUPAC2,3,3-trifluorobutyl 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(F)C(C)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6(14)13-4-3-8(15)16-5-7(10)9(2,11)12/h7H,3-5H2,1-2H3,(H,13,14)
InChIKeyICLKMZXCKHXPHD-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.05
Rot. Bonds6

About 2,3,3-trifluorobutyl 3-acetamidopropanoate

2,3,3-trifluorobutyl 3-acetamidopropanoate (PubChem CID 163797023) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2,3,3-trifluorobutyl 3-acetamidopropanoate.

Molecular Properties

Compound Name2,3,3-trifluorobutyl 3-acetamidopropanoate
PubChem CID163797023
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2,3,3-trifluorobutyl 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(F)C(C)(F)F
InChIInChI=1S/C9H14F3NO3/c1-6(14)13-4-3-8(15)16-5-7(10)9(2,11)12/h7H,3-5H2,1-2H3,(H,13,14)
InChIKeyICLKMZXCKHXPHD-UHFFFAOYSA-N
XLogP1.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trifluorobutyl 3-acetamidopropanoate?
The IUPAC name of 2,3,3-trifluorobutyl 3-acetamidopropanoate (CID 163797023) is 2,3,3-trifluorobutyl 3-acetamidopropanoate.
What is the SMILES notation for 2,3,3-trifluorobutyl 3-acetamidopropanoate?
The canonical SMILES for 2,3,3-trifluorobutyl 3-acetamidopropanoate is CC(=O)NCCC(=O)OCC(F)C(C)(F)F.
What is the InChIKey of 2,3,3-trifluorobutyl 3-acetamidopropanoate?
The InChIKey is ICLKMZXCKHXPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(14)13-4-3-8(15)16-5-7(10)9(2,11)12/h7H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2,3,3-trifluorobutyl 3-acetamidopropanoate?
2,3,3-trifluorobutyl 3-acetamidopropanoate has a molecular weight of 241.21 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trifluorobutyl 3-acetamidopropanoate is sourced from PubChem (CID 163797023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).