[(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C18H11F14NO3 — CID 91747150

IUPAC[(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC/C(=C(\OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11F14NO3/c1-8(33(2)11(34)13(19,20)15(23,24)17(27,28)29)10(9-6-4-3-5-7-9)36-12(35)14(21,22)16(25,26)18(30,31)32/h3-7H,1-2H3/b10-8+
InChIKeyKOCJAJZWCOTJFA-CSKARUKUSA-N
MW555.26 g/mol
LogP6.04
Rot. Bonds7

About [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91747150) has the molecular formula C18H11F14NO3 and a molecular weight of 555.26 g/mol. Its IUPAC name is [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91747150
Molecular FormulaC18H11F14NO3
Molecular Weight555.26 g/mol
Exact Mass555.05
IUPAC Name[(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC/C(=C(\OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11F14NO3/c1-8(33(2)11(34)13(19,20)15(23,24)17(27,28)29)10(9-6-4-3-5-7-9)36-12(35)14(21,22)16(25,26)18(30,31)32/h3-7H,1-2H3/b10-8+
InChIKeyKOCJAJZWCOTJFA-CSKARUKUSA-N
XLogP6.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.26
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91747150) is [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is C/C(=C(\OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)N(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is KOCJAJZWCOTJFA-CSKARUKUSA-N. The full InChI is InChI=1S/C18H11F14NO3/c1-8(33(2)11(34)13(19,20)15(23,24)17(27,28)29)10(9-6-4-3-5-7-9)36-12(35)14(21,22)16(25,26)18(30,31)32/h3-7H,1-2H3/b10-8+.
What are the key properties of [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 555.26 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylprop-1-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91747150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).