4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate

C18H22F5NO3 — CID 91699662

IUPAC4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCC(C)CCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H22F5NO3/c1-12(2)7-6-10-27-15(25)14(11-13-8-4-3-5-9-13)24-16(26)17(19,20)18(21,22)23/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,24,26)
InChIKeyJQUMOOLSHNOQGO-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.89
Rot. Bonds9

About 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate

4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (PubChem CID 91699662) has the molecular formula C18H22F5NO3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
PubChem CID91699662
Molecular FormulaC18H22F5NO3
Molecular Weight395.37 g/mol
Exact Mass395.15
IUPAC Name4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCC(C)CCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H22F5NO3/c1-12(2)7-6-10-27-15(25)14(11-13-8-4-3-5-9-13)24-16(26)17(19,20)18(21,22)23/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,24,26)
InChIKeyJQUMOOLSHNOQGO-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.89
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 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The IUPAC name of 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (CID 91699662) is 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.
What is the SMILES notation for 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The canonical SMILES for 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is CC(C)CCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The InChIKey is JQUMOOLSHNOQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F5NO3/c1-12(2)7-6-10-27-15(25)14(11-13-8-4-3-5-9-13)24-16(26)17(19,20)18(21,22)23/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,24,26).
What are the key properties of 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate has a molecular weight of 395.37 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 91699662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).