4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid

C16H23F4NO3 — CID 142578779

IUPAC4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H23F4NO3/c17-15(18,16(19,20)14(23)24)13(22)21(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,23,24)
InChIKeyKVPJDYQHGGIJCX-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.84
Rot. Bonds5

About 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid

4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid (PubChem CID 142578779) has the molecular formula C16H23F4NO3 and a molecular weight of 353.36 g/mol. Its IUPAC name is 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
PubChem CID142578779
Molecular FormulaC16H23F4NO3
Molecular Weight353.36 g/mol
Exact Mass353.16
IUPAC Name4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H23F4NO3/c17-15(18,16(19,20)14(23)24)13(22)21(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,23,24)
InChIKeyKVPJDYQHGGIJCX-UHFFFAOYSA-N
XLogP3.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[Cyclohexyl(methyl)amino]-4-oxobutanoic acid
CID 974695
4-(Dicyclohexylamino)-4-oxobutanoic acid
CID 586586
4-Oxo-4-[pentan-3-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 54875334
4-(Dicyclohexylamino)-4-oxobutanoate
CID 40784781
4-[Cyclohexyl(ethyl)amino]-4-oxobutanoic acid
CID 16783249

Frequently Asked Questions

What is the IUPAC name of 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The IUPAC name of 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid (CID 142578779) is 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The canonical SMILES for 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid is O=C(O)C(F)(F)C(F)(F)C(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
The InChIKey is KVPJDYQHGGIJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F4NO3/c17-15(18,16(19,20)14(23)24)13(22)21(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2,(H,23,24).
What are the key properties of 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid?
4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid has a molecular weight of 353.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dicyclohexylamino)-2,2,3,3-tetrafluoro-4-oxobutanoic acid is sourced from PubChem (CID 142578779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).