2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate

C14H20F5NO3 — CID 25239845

IUPAC2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(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)
InChIKeyKYDYBWCTFVREJJ-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.00
Rot. Bonds8

About 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate

2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 25239845) has the molecular formula C14H20F5NO3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate
PubChem CID25239845
Molecular FormulaC14H20F5NO3
Molecular Weight345.31 g/mol
Exact Mass345.14
IUPAC Name2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(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)
InChIKeyKYDYBWCTFVREJJ-UHFFFAOYSA-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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Related Compounds

4,4,5,5,5-Pentafluoropentyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2843558
2,2,3,3-Tetrafluoropropyl 4-(cyclopropylamino)-4-oxobutanoate
CID 587889
methyl (3R)-4-[(4,4-difluorocyclohexyl)amino]-4-oxo-3-sulfanylbutanoate
CID 177929183
2,2,3,3-Tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2245384
2,2,2-Trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 126478213
trans-4-(2,2,3,3,4,4,4-Heptafluorobutanamido)cyclohexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697600
4,4,5,5,5-pentafluoropentyl 3-(N-dodecylcarbamoyl)propanoate
CID 5036856
2,2,2-Trifluoroethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 7037645
[(2S)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 39819655
[(2R)-2,3,3,4,4-pentafluorobutyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 39819656
Ethyl 4-oxo-4-[[2-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 60722479
Ethyl 4-oxo-4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 60723331

Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate (CID 25239845) is 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)C(F)(F)C(F)F)NC1CCCCC1.
What is the InChIKey of 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is KYDYBWCTFVREJJ-UHFFFAOYSA-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).
What are the key properties of 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate?
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 2,3,3,4,4-pentafluorobutyl 4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 25239845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).