octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate

C20H26F5NO3 — CID 91719484

IUPACoctyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H26F5NO3/c1-2-3-4-5-6-10-13-29-17(27)16(14-15-11-8-7-9-12-15)26-18(28)19(21,22)20(23,24)25/h7-9,11-12,16H,2-6,10,13-14H2,1H3,(H,26,28)
InChIKeyPHECSIOHURIUHP-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.82
Rot. Bonds12

About octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate

octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (PubChem CID 91719484) has the molecular formula C20H26F5NO3 and a molecular weight of 423.42 g/mol. Its IUPAC name is octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nameoctyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
PubChem CID91719484
Molecular FormulaC20H26F5NO3
Molecular Weight423.42 g/mol
Exact Mass423.18
IUPAC Nameoctyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H26F5NO3/c1-2-3-4-5-6-10-13-29-17(27)16(14-15-11-8-7-9-12-15)26-18(28)19(21,22)20(23,24)25/h7-9,11-12,16H,2-6,10,13-14H2,1H3,(H,26,28)
InChIKeyPHECSIOHURIUHP-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719469
heptadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
CID 91719472
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705

Frequently Asked Questions

What is the IUPAC name of octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The IUPAC name of octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate (CID 91719484) is octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate.
What is the SMILES notation for octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The canonical SMILES for octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is CCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
The InChIKey is PHECSIOHURIUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F5NO3/c1-2-3-4-5-6-10-13-29-17(27)16(14-15-11-8-7-9-12-15)26-18(28)19(21,22)20(23,24)25/h7-9,11-12,16H,2-6,10,13-14H2,1H3,(H,26,28).
What are the key properties of octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate?
octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate has a molecular weight of 423.42 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(2,2,3,3,3-pentafluoropropanoylamino)-3-phenylpropanoate is sourced from PubChem (CID 91719484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).