propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C10H14F5NO3 — CID 615940

IUPACpropan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCC(C)OC(=O)CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3/c1-6(2)19-7(17)4-3-5-16-8(18)9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,18)
InChIKeyLRPQJNYXPOYXDI-UHFFFAOYSA-N
MW291.22 g/mol
LogP2.03
Rot. Bonds6

About propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 615940) has the molecular formula C10H14F5NO3 and a molecular weight of 291.22 g/mol. Its IUPAC name is propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID615940
Molecular FormulaC10H14F5NO3
Molecular Weight291.22 g/mol
Exact Mass291.09
IUPAC Namepropan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCC(C)OC(=O)CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO3/c1-6(2)19-7(17)4-3-5-16-8(18)9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,18)
InChIKeyLRPQJNYXPOYXDI-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 615940) is propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CC(C)OC(=O)CCCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is LRPQJNYXPOYXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO3/c1-6(2)19-7(17)4-3-5-16-8(18)9(11,12)10(13,14)15/h6H,3-5H2,1-2H3,(H,16,18).
What are the key properties of propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 291.22 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 615940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).