[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate

C14H20F5NO3 — CID 39819655

IUPAC[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OC[C@H](F)C(F)(F)C(F)F)NC1CCCCC1
InChIInChI=1S/C14H20F5NO3/c15-10(14(18,19)13(16)17)8-23-12(22)7-6-11(21)20-9-4-2-1-3-5-9/h9-10,13H,1-8H2,(H,20,21)/t10-/m0/s1
InChIKeyKYDYBWCTFVREJJ-JTQLQIEISA-N
MW345.31 g/mol
LogP3.00
Rot. Bonds8

About [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate

[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 39819655) has the molecular formula C14H20F5NO3 and a molecular weight of 345.31 g/mol. Its IUPAC name is [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
PubChem CID39819655
Molecular FormulaC14H20F5NO3
Molecular Weight345.31 g/mol
Exact Mass345.14
IUPAC Name[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OC[C@H](F)C(F)(F)C(F)F)NC1CCCCC1
InChIInChI=1S/C14H20F5NO3/c15-10(14(18,19)13(16)17)8-23-12(22)7-6-11(21)20-9-4-2-1-3-5-9/h9-10,13H,1-8H2,(H,20,21)/t10-/m0/s1
InChIKeyKYDYBWCTFVREJJ-JTQLQIEISA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate (CID 39819655) is [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate is O=C(CCC(=O)OC[C@H](F)C(F)(F)C(F)F)NC1CCCCC1.
What is the InChIKey of [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is KYDYBWCTFVREJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20F5NO3/c15-10(14(18,19)13(16)17)8-23-12(22)7-6-11(21)20-9-4-2-1-3-5-9/h9-10,13H,1-8H2,(H,20,21)/t10-/m0/s1.
What are the key properties of [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate?
[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate has a molecular weight of 345.31 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 39819655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).