[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C20H9F14NO3 — CID 91724395

IUPAC[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1ccc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H9F14NO3/c21-15(22,17(25,26)19(29,30)31)13(36)35(10-4-2-1-3-5-10)11-6-8-12(9-7-11)38-14(37)16(23,24)18(27,28)20(32,33)34/h1-9H
InChIKeyUMYWTVLFQYZKGO-UHFFFAOYSA-N
MW577.27 g/mol
LogP6.92
Rot. Bonds7

About [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91724395) has the molecular formula C20H9F14NO3 and a molecular weight of 577.27 g/mol. Its IUPAC name is [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91724395
Molecular FormulaC20H9F14NO3
Molecular Weight577.27 g/mol
Exact Mass577.04
IUPAC Name[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1ccc(N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H9F14NO3/c21-15(22,17(25,26)19(29,30)31)13(36)35(10-4-2-1-3-5-10)11-6-8-12(9-7-11)38-14(37)16(23,24)18(27,28)20(32,33)34/h1-9H
InChIKeyUMYWTVLFQYZKGO-UHFFFAOYSA-N
XLogP6.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.27
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91716679
2,2,3,3,4,4,4-heptafluoro-N-[2-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl]butanamide
CID 91744876
3,3,3-trifluoro-2-methyl-N,N-diphenyl-2-(trifluoromethyl)propanamide
CID 71672026
(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559
2,2,2-trifluoro-N-(4-methylphenyl)-N-phenylacetamide
CID 19733750
2,2,3,3-tetrafluoro-4-oxo-4-phenoxybutanoate
CID 164747391
[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91745994
[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-phenylpropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 620288
2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91748919
phenyl 2,2-difluoro-2-methylsulfanylacetate
CID 101183893
[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91695236

Frequently Asked Questions

What is the IUPAC name of [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91724395) is [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 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)c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is UMYWTVLFQYZKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F14NO3/c21-15(22,17(25,26)19(29,30)31)13(36)35(10-4-2-1-3-5-10)11-6-8-12(9-7-11)38-14(37)16(23,24)18(27,28)20(32,33)34/h1-9H.
What are the key properties of [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 577.27 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91724395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).