4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate

C15H22F5NO3 — CID 2843558

IUPAC4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)NC1CCCCC1
InChIInChI=1S/C15H22F5NO3/c16-14(17,15(18,19)20)9-4-10-24-13(23)8-7-12(22)21-11-5-2-1-3-6-11/h11H,1-10H2,(H,21,22)
InChIKeyGMGPIVCRMRURAQ-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.74
Rot. Bonds8

About 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate

4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 2843558) has the molecular formula C15H22F5NO3 and a molecular weight of 359.34 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate
PubChem CID2843558
Molecular FormulaC15H22F5NO3
Molecular Weight359.34 g/mol
Exact Mass359.15
IUPAC Name4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)NC1CCCCC1
InChIInChI=1S/C15H22F5NO3/c16-14(17,15(18,19)20)9-4-10-24-13(23)8-7-12(22)21-11-5-2-1-3-6-11/h11H,1-10H2,(H,21,22)
InChIKeyGMGPIVCRMRURAQ-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.74
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 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate (CID 2843558) is 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate is O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)NC1CCCCC1.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is GMGPIVCRMRURAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F5NO3/c16-14(17,15(18,19)20)9-4-10-24-13(23)8-7-12(22)21-11-5-2-1-3-6-11/h11H,1-10H2,(H,21,22).
What are the key properties of 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate?
4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate has a molecular weight of 359.34 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 2843558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).