[4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate

C15H10F15NO4 — CID 91697674

IUPAC[4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OC1CCC(N(C(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10F15NO4/c16-10(17,13(22,23)24)7(32)31(8(33)11(18,19)14(25,26)27)5-1-3-6(4-2-5)35-9(34)12(20,21)15(28,29)30/h5-6H,1-4H2
InChIKeyJLLWWIMKDFJGCR-UHFFFAOYSA-N
MW553.22 g/mol
LogP4.79
Rot. Bonds5

About [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate

[4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91697674) has the molecular formula C15H10F15NO4 and a molecular weight of 553.22 g/mol. Its IUPAC name is [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91697674
Molecular FormulaC15H10F15NO4
Molecular Weight553.22 g/mol
Exact Mass553.04
IUPAC Name[4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OC1CCC(N(C(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H10F15NO4/c16-10(17,13(22,23)24)7(32)31(8(33)11(18,19)14(25,26)27)5-1-3-6(4-2-5)35-9(34)12(20,21)15(28,29)30/h5-6H,1-4H2
InChIKeyJLLWWIMKDFJGCR-UHFFFAOYSA-N
XLogP4.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.22
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-4-(2,2,2-Trifluoro-N-(2,2,2-trifluoroacetyl)acetamido)cyclohexyl 2,2,2-trifluoroacetate
CID 91697598
trans-4-(2,2,3,3,4,4,4-Heptafluorobutanamido)cyclohexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697600
trans-4-(2,2,3,3,3-Pentafluoropropanamido)cyclohexyl 2,2,3,3,3-pentafluoropropanoate
CID 91697604
trans-4-(2,2,2-Trifluoroacetamido)cyclohexyl 2,2,2-trifluoroacetate
CID 91697605
trans-4-[2,2,3,3,4,4,4-Heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanoyl)butanamido]cyclohexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697676

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate (CID 91697674) is [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate is O=C(OC1CCC(N(C(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is JLLWWIMKDFJGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F15NO4/c16-10(17,13(22,23)24)7(32)31(8(33)11(18,19)14(25,26)27)5-1-3-6(4-2-5)35-9(34)12(20,21)15(28,29)30/h5-6H,1-4H2.
What are the key properties of [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate?
[4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 553.22 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2,2,3,3,3-pentafluoropropanoyl)amino]cyclohexyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91697674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).