octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate

C20H29F2NO3 — CID 91734496

IUPACoctyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCCCCCCCCOC(=O)C(NC(=O)c1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C20H29F2NO3/c1-4-5-6-7-8-9-12-26-20(25)18(14(2)3)23-19(24)15-10-11-16(21)17(22)13-15/h10-11,13-14,18H,4-9,12H2,1-3H3,(H,23,24)
InChIKeyBSAMHKZPUQVSLI-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.62
Rot. Bonds11

About octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate

octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 91734496) has the molecular formula C20H29F2NO3 and a molecular weight of 369.45 g/mol. Its IUPAC name is octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameoctyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
PubChem CID91734496
Molecular FormulaC20H29F2NO3
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC Nameoctyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
SMILESCCCCCCCCOC(=O)C(NC(=O)c1ccc(F)c(F)c1)C(C)C
InChIInChI=1S/C20H29F2NO3/c1-4-5-6-7-8-9-12-26-20(25)18(14(2)3)23-19(24)15-10-11-16(21)17(22)13-15/h10-11,13-14,18H,4-9,12H2,1-3H3,(H,23,24)
InChIKeyBSAMHKZPUQVSLI-UHFFFAOYSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.62
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
undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739606
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739602
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498
dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate
CID 91739812
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
tetradecyl 3,4-difluorobenzoate
CID 91717371
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565

Frequently Asked Questions

What is the IUPAC name of octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate (CID 91734496) is octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate is CCCCCCCCOC(=O)C(NC(=O)c1ccc(F)c(F)c1)C(C)C.
What is the InChIKey of octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is BSAMHKZPUQVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2NO3/c1-4-5-6-7-8-9-12-26-20(25)18(14(2)3)23-19(24)15-10-11-16(21)17(22)13-15/h10-11,13-14,18H,4-9,12H2,1-3H3,(H,23,24).
What are the key properties of octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate?
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 369.45 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91734496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).