[4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C18H10F21NO4 — CID 91697676

IUPAC[4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC1CCC(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H10F21NO4/c19-10(20,13(25,26)16(31,32)33)7(41)40(8(42)11(21,22)14(27,28)17(34,35)36)5-1-3-6(4-2-5)44-9(43)12(23,24)15(29,30)18(37,38)39/h5-6H,1-4H2
InChIKeyDULIQANJTFMRKQ-UHFFFAOYSA-N
MW703.24 g/mol
LogP6.69
Rot. Bonds8

About [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91697676) has the molecular formula C18H10F21NO4 and a molecular weight of 703.24 g/mol. Its IUPAC name is [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91697676
Molecular FormulaC18H10F21NO4
Molecular Weight703.24 g/mol
Exact Mass703.03
IUPAC Name[4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC1CCC(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H10F21NO4/c19-10(20,13(25,26)16(31,32)33)7(41)40(8(42)11(21,22)14(27,28)17(34,35)36)5-1-3-6(4-2-5)44-9(43)12(23,24)15(29,30)18(37,38)39/h5-6H,1-4H2
InChIKeyDULIQANJTFMRKQ-UHFFFAOYSA-N
XLogP6.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.24
LogP ≤ 56.69
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-Pentafluoro-N-(2,2,3,3,3-pentafluoropropanoyl)propanamido]cyclohexyl 2,2,3,3,3-pentafluoropropanoate
CID 91697674

Frequently Asked Questions

What is the IUPAC name of [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91697676) is [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OC1CCC(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is DULIQANJTFMRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F21NO4/c19-10(20,13(25,26)16(31,32)33)7(41)40(8(42)11(21,22)14(27,28)17(34,35)36)5-1-3-6(4-2-5)44-9(43)12(23,24)15(29,30)18(37,38)39/h5-6H,1-4H2.
What are the key properties of [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 703.24 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91697676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).