4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate

C20H15F8NO4 — CID 58616841

IUPAC4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate
SMILESCNc1ccc(OC(=O)c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C20H15F8NO4/c1-29-13-6-8-14(9-7-13)33-16(31)12-4-2-11(3-5-12)15(30)32-10-18(23,24)20(27,28)19(25,26)17(21)22/h2-9,17,29H,10H2,1H3
InChIKeyHFRILXDRXRHUSN-UHFFFAOYSA-N
MW485.33 g/mol
LogP5.28
Rot. Bonds9

About 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate

4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate (PubChem CID 58616841) has the molecular formula C20H15F8NO4 and a molecular weight of 485.33 g/mol. Its IUPAC name is 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate
PubChem CID58616841
Molecular FormulaC20H15F8NO4
Molecular Weight485.33 g/mol
Exact Mass485.09
IUPAC Name4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate
SMILESCNc1ccc(OC(=O)c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)cc1
InChIInChI=1S/C20H15F8NO4/c1-29-13-6-8-14(9-7-13)33-16(31)12-4-2-11(3-5-12)15(30)32-10-18(23,24)20(27,28)19(25,26)17(21)22/h2-9,17,29H,10H2,1H3
InChIKeyHFRILXDRXRHUSN-UHFFFAOYSA-N
XLogP5.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(methylamino)phenyl] 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)benzoate
CID 58616836
[4-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)phenyl] 4-[2-(4-decoxyphenyl)ethynyl]benzoate
CID 100965845
2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
CID 19776078
[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate
CID 58616826
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
2,2,3,3,4,4,5,5-octafluoropentyl 3-fluorobenzoate
CID 91712058
4-O-(4-bromophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) (E)-but-2-enedioate
CID 91742080
butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate
CID 4108539
dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate
CID 170857446
4-methylpentyl 4-(methylamino)benzoate
CID 104698967
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 170127805

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate (CID 58616841) is 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate is CNc1ccc(OC(=O)c2ccc(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc2)cc1.
What is the InChIKey of 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate?
The InChIKey is HFRILXDRXRHUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F8NO4/c1-29-13-6-8-14(9-7-13)33-16(31)12-4-2-11(3-5-12)15(30)32-10-18(23,24)20(27,28)19(25,26)17(21)22/h2-9,17,29H,10H2,1H3.
What are the key properties of 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate?
4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate has a molecular weight of 485.33 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(methylamino)phenyl] 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 58616841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).