octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate

C23H32F3NO3 — CID 91740095

IUPACoctyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate
SMILESCCCCCCCCOC(=O)C(NC(=O)c1ccc(F)c(F)c1F)C1CCCCC1
InChIInChI=1S/C23H32F3NO3/c1-2-3-4-5-6-10-15-30-23(29)21(16-11-8-7-9-12-16)27-22(28)17-13-14-18(24)20(26)19(17)25/h13-14,16,21H,2-12,15H2,1H3,(H,27,28)
InChIKeyFYALDWWLNRZDES-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.69
Rot. Bonds11

About octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate

octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate (PubChem CID 91740095) has the molecular formula C23H32F3NO3 and a molecular weight of 427.51 g/mol. Its IUPAC name is octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate.

Molecular Properties

Compound Nameoctyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate
PubChem CID91740095
Molecular FormulaC23H32F3NO3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Nameoctyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate
SMILESCCCCCCCCOC(=O)C(NC(=O)c1ccc(F)c(F)c1F)C1CCCCC1
InChIInChI=1S/C23H32F3NO3/c1-2-3-4-5-6-10-15-30-23(29)21(16-11-8-7-9-12-16)27-22(28)17-13-14-18(24)20(26)19(17)25/h13-14,16,21H,2-12,15H2,1H3,(H,27,28)
InChIKeyFYALDWWLNRZDES-UHFFFAOYSA-N
XLogP5.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-cyclohexyl-2-(propoxycarbonylamino)acetate
CID 91732540
decyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736837
heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734178
hexadecyl 2-(but-3-ynoxycarbonylamino)-2-cyclohexylacetate
CID 91734026
pentyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734175
butyl N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]carbamate
CID 108574426
octyl 2-amino-2-cyclohexylacetate
CID 63539863
butyl 2-(3-chloropropoxycarbonylamino)-2-cyclohexylacetate
CID 91736802
N-(1-aminopentan-3-yl)-2,3,4-trifluorobenzamide
CID 79749483
octyl 2-(propan-2-ylcarbamoyl)benzoate
CID 6423557
octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119

Frequently Asked Questions

What is the IUPAC name of octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate?
The IUPAC name of octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate (CID 91740095) is octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate.
What is the SMILES notation for octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate?
The canonical SMILES for octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate is CCCCCCCCOC(=O)C(NC(=O)c1ccc(F)c(F)c1F)C1CCCCC1.
What is the InChIKey of octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate?
The InChIKey is FYALDWWLNRZDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO3/c1-2-3-4-5-6-10-15-30-23(29)21(16-11-8-7-9-12-16)27-22(28)17-13-14-18(24)20(26)19(17)25/h13-14,16,21H,2-12,15H2,1H3,(H,27,28).
What are the key properties of octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate?
octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate has a molecular weight of 427.51 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-cyclohexyl-2-[(2,3,4-trifluorobenzoyl)amino]acetate is sourced from PubChem (CID 91740095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).