butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate

C20H15F16NO3 — CID 4108539

IUPACbutyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=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)cc1
InChIInChI=1S/C20H15F16NO3/c1-2-3-8-40-11(38)9-4-6-10(7-5-9)37-13(39)15(25,26)17(29,30)19(33,34)20(35,36)18(31,32)16(27,28)14(23,24)12(21)22/h4-7,12H,2-3,8H2,1H3,(H,37,39)
InChIKeyIDISMJSRDDIYMO-UHFFFAOYSA-N
MW621.31 g/mol
LogP7.29
Rot. Bonds13

About butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate

butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate (PubChem CID 4108539) has the molecular formula C20H15F16NO3 and a molecular weight of 621.31 g/mol. Its IUPAC name is butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate
PubChem CID4108539
Molecular FormulaC20H15F16NO3
Molecular Weight621.31 g/mol
Exact Mass621.08
IUPAC Namebutyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=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)cc1
InChIInChI=1S/C20H15F16NO3/c1-2-3-8-40-11(38)9-4-6-10(7-5-9)37-13(39)15(25,26)17(29,30)19(33,34)20(35,36)18(31,32)16(27,28)14(23,24)12(21)22/h4-7,12H,2-3,8H2,1H3,(H,37,39)
InChIKeyIDISMJSRDDIYMO-UHFFFAOYSA-N
XLogP7.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.31
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate with MolForge

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Related Compounds

butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
butyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 7926949
N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4120974
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
CID 19776078
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-(decanoylamino)benzoate
CID 3404776
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-phenyldiazenylphenyl)nonanamide
CID 5062321
2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19169299

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate?
The IUPAC name of butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate (CID 4108539) is butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate.
What is the SMILES notation for butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate?
The canonical SMILES for butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate is CCCCOC(=O)c1ccc(NC(=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)cc1.
What is the InChIKey of butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate?
The InChIKey is IDISMJSRDDIYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F16NO3/c1-2-3-8-40-11(38)9-4-6-10(7-5-9)37-13(39)15(25,26)17(29,30)19(33,34)20(35,36)18(31,32)16(27,28)14(23,24)12(21)22/h4-7,12H,2-3,8H2,1H3,(H,37,39).
What are the key properties of butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate?
butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate has a molecular weight of 621.31 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)benzoate is sourced from PubChem (CID 4108539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).