undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate

C24H35F4NO3 — CID 91739606

IUPACundecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCOC(=O)C(NC(=O)c1ccc(C(F)(F)F)c(F)c1)C(C)C
InChIInChI=1S/C24H35F4NO3/c1-4-5-6-7-8-9-10-11-12-15-32-23(31)21(17(2)3)29-22(30)18-13-14-19(20(25)16-18)24(26,27)28/h13-14,16-17,21H,4-12,15H2,1-3H3,(H,29,30)
InChIKeyAXQLAVYIOPRZID-UHFFFAOYSA-N
MW461.54 g/mol
LogP6.67
Rot. Bonds14

About undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate

undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 91739606) has the molecular formula C24H35F4NO3 and a molecular weight of 461.54 g/mol. Its IUPAC name is undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameundecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
PubChem CID91739606
Molecular FormulaC24H35F4NO3
Molecular Weight461.54 g/mol
Exact Mass461.26
IUPAC Nameundecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCOC(=O)C(NC(=O)c1ccc(C(F)(F)F)c(F)c1)C(C)C
InChIInChI=1S/C24H35F4NO3/c1-4-5-6-7-8-9-10-11-12-15-32-23(31)21(17(2)3)29-22(30)18-13-14-19(20(25)16-18)24(26,27)28/h13-14,16-17,21H,4-12,15H2,1-3H3,(H,29,30)
InChIKeyAXQLAVYIOPRZID-UHFFFAOYSA-N
XLogP6.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 56.67
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

octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739612
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739602
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
CID 91734496
dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739536
octadecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739541
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
undecyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739550
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498

Frequently Asked Questions

What is the IUPAC name of undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (CID 91739606) is undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is CCCCCCCCCCCOC(=O)C(NC(=O)c1ccc(C(F)(F)F)c(F)c1)C(C)C.
What is the InChIKey of undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is AXQLAVYIOPRZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F4NO3/c1-4-5-6-7-8-9-10-11-12-15-32-23(31)21(17(2)3)29-22(30)18-13-14-19(20(25)16-18)24(26,27)28/h13-14,16-17,21H,4-12,15H2,1-3H3,(H,29,30).
What are the key properties of undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 461.54 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91739606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).