[4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate

C23H13F16NO3 — CID 58616836

IUPAC[4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate
SMILESCNc1ccc(OC(=O)c2ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C23H13F16NO3/c1-40-12-6-8-13(9-7-12)43-15(42)11-4-2-10(3-5-11)14(41)17(26,27)19(30,31)21(34,35)23(38,39)22(36,37)20(32,33)18(28,29)16(24)25/h2-9,16,40H,1H3
InChIKeyWQCJXTVTJRTMSR-UHFFFAOYSA-N
MW655.33 g/mol
LogP7.84
Rot. Bonds12

About [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate

[4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate (PubChem CID 58616836) has the molecular formula C23H13F16NO3 and a molecular weight of 655.33 g/mol. Its IUPAC name is [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate.

Molecular Properties

Compound Name[4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate
PubChem CID58616836
Molecular FormulaC23H13F16NO3
Molecular Weight655.33 g/mol
Exact Mass655.06
IUPAC Name[4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate
SMILESCNc1ccc(OC(=O)c2ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C23H13F16NO3/c1-40-12-6-8-13(9-7-12)43-15(42)11-4-2-10(3-5-11)14(41)17(26,27)19(30,31)21(34,35)23(38,39)22(36,37)20(32,33)18(28,29)16(24)25/h2-9,16,40H,1H3
InChIKeyWQCJXTVTJRTMSR-UHFFFAOYSA-N
XLogP7.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.33
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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CID 58616826
butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate
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methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
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2,2,3,3,4,4,4-heptafluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008869
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bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
1-(9H-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one
CID 89084264
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate
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[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate?
The IUPAC name of [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate (CID 58616836) is [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate.
What is the SMILES notation for [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate?
The canonical SMILES for [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate is CNc1ccc(OC(=O)c2ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)cc1.
What is the InChIKey of [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate?
The InChIKey is WQCJXTVTJRTMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F16NO3/c1-40-12-6-8-13(9-7-12)43-15(42)11-4-2-10(3-5-11)14(41)17(26,27)19(30,31)21(34,35)23(38,39)22(36,37)20(32,33)18(28,29)16(24)25/h2-9,16,40H,1H3.
What are the key properties of [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate?
[4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate has a molecular weight of 655.33 g/mol, XLogP of 7.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate is sourced from PubChem (CID 58616836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).