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

C13H19F4NO3 — CID 2245384

IUPAC2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)NC1CCCCC1
InChIInChI=1S/C13H19F4NO3/c14-12(15)13(16,17)8-21-11(20)7-6-10(19)18-9-4-2-1-3-5-9/h9,12H,1-8H2,(H,18,19)
InChIKeyXKBMZEXPNLIWHL-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.66
Rot. Bonds7

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

2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 2245384) has the molecular formula C13H19F4NO3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
PubChem CID2245384
Molecular FormulaC13H19F4NO3
Molecular Weight313.29 g/mol
Exact Mass313.13
IUPAC Name2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)NC1CCCCC1
InChIInChI=1S/C13H19F4NO3/c14-12(15)13(16,17)8-21-11(20)7-6-10(19)18-9-4-2-1-3-5-9/h9,12H,1-8H2,(H,18,19)
InChIKeyXKBMZEXPNLIWHL-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.66
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 2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate (CID 2245384) is 2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate is O=C(CCC(=O)OCC(F)(F)C(F)F)NC1CCCCC1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is XKBMZEXPNLIWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F4NO3/c14-12(15)13(16,17)8-21-11(20)7-6-10(19)18-9-4-2-1-3-5-9/h9,12H,1-8H2,(H,18,19).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate has a molecular weight of 313.29 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 2245384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).