methyl 2-(3,5-difluoroanilino)non-8-enoate

C16H21F2NO2 — CID 66915358

IUPACmethyl 2-(3,5-difluoroanilino)non-8-enoate
SMILESC=CCCCCCC(Nc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C16H21F2NO2/c1-3-4-5-6-7-8-15(16(20)21-2)19-14-10-12(17)9-13(18)11-14/h3,9-11,15,19H,1,4-8H2,2H3
InChIKeyNCLGNGXUDJKXAS-UHFFFAOYSA-N
MW297.35 g/mol
LogP4.05
Rot. Bonds9

About methyl 2-(3,5-difluoroanilino)non-8-enoate

methyl 2-(3,5-difluoroanilino)non-8-enoate (PubChem CID 66915358) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 2-(3,5-difluoroanilino)non-8-enoate.

Molecular Properties

Compound Namemethyl 2-(3,5-difluoroanilino)non-8-enoate
PubChem CID66915358
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Namemethyl 2-(3,5-difluoroanilino)non-8-enoate
SMILESC=CCCCCCC(Nc1cc(F)cc(F)c1)C(=O)OC
InChIInChI=1S/C16H21F2NO2/c1-3-4-5-6-7-8-15(16(20)21-2)19-14-10-12(17)9-13(18)11-14/h3,9-11,15,19H,1,4-8H2,2H3
InChIKeyNCLGNGXUDJKXAS-UHFFFAOYSA-N
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-difluoroanilino)non-8-enoate?
The IUPAC name of methyl 2-(3,5-difluoroanilino)non-8-enoate (CID 66915358) is methyl 2-(3,5-difluoroanilino)non-8-enoate.
What is the SMILES notation for methyl 2-(3,5-difluoroanilino)non-8-enoate?
The canonical SMILES for methyl 2-(3,5-difluoroanilino)non-8-enoate is C=CCCCCCC(Nc1cc(F)cc(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3,5-difluoroanilino)non-8-enoate?
The InChIKey is NCLGNGXUDJKXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-3-4-5-6-7-8-15(16(20)21-2)19-14-10-12(17)9-13(18)11-14/h3,9-11,15,19H,1,4-8H2,2H3.
What are the key properties of methyl 2-(3,5-difluoroanilino)non-8-enoate?
methyl 2-(3,5-difluoroanilino)non-8-enoate has a molecular weight of 297.35 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-difluoroanilino)non-8-enoate is sourced from PubChem (CID 66915358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).