methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate

C17H22F3NO3 — CID 2741082

IUPACmethyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
SMILESCOC(=O)CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3/c1-24-16(23)8-6-4-2-3-5-7-15(22)21-14-11-9-13(10-12-14)17(18,19)20/h9-12H,2-8H2,1H3,(H,21,22)
InChIKeyFOSUAKZKQLRKGY-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.55
Rot. Bonds9

About methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate

methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate (PubChem CID 2741082) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate.

Molecular Properties

Compound Namemethyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
PubChem CID2741082
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Namemethyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
SMILESCOC(=O)CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3/c1-24-16(23)8-6-4-2-3-5-7-15(22)21-14-11-9-13(10-12-14)17(18,19)20/h9-12H,2-8H2,1H3,(H,21,22)
InChIKeyFOSUAKZKQLRKGY-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
N'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
dimethyl-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]sulfanium
CID 10623396
methyl 8-(4-ethynylanilino)-8-oxooctanoate
CID 156793808
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967
methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
CID 163595540
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
(5Z,8Z,11Z,14Z)-N-[4-(trifluoromethyl)phenyl]icosa-5,8,11,14-tetraenamide
CID 130441271
methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate
CID 166583715
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N'-(4-tert-butylphenyl)-N-(4-methylphenyl)decanediamide
CID 173311186

Frequently Asked Questions

What is the IUPAC name of methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate?
The IUPAC name of methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate (CID 2741082) is methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate.
What is the SMILES notation for methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate?
The canonical SMILES for methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate is COC(=O)CCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate?
The InChIKey is FOSUAKZKQLRKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-24-16(23)8-6-4-2-3-5-7-15(22)21-14-11-9-13(10-12-14)17(18,19)20/h9-12H,2-8H2,1H3,(H,21,22).
What are the key properties of methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate?
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate has a molecular weight of 345.36 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate is sourced from PubChem (CID 2741082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).