benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate

C20H19F12NO3 — CID 88851890

IUPACbenzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate
SMILESCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19F12NO3/c1-2-3-7-10-33-13(34)15(21,22)17(25,26)19(29,30)20(31,32)18(27,28)16(23,24)14(35)36-11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,33,34)
InChIKeyBGIYAAWEHGXHLW-UHFFFAOYSA-N
MW549.35 g/mol
LogP5.85
Rot. Bonds13

About benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate

benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate (PubChem CID 88851890) has the molecular formula C20H19F12NO3 and a molecular weight of 549.35 g/mol. Its IUPAC name is benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate.

Molecular Properties

Compound Namebenzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate
PubChem CID88851890
Molecular FormulaC20H19F12NO3
Molecular Weight549.35 g/mol
Exact Mass549.12
IUPAC Namebenzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate
SMILESCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19F12NO3/c1-2-3-7-10-33-13(34)15(21,22)17(25,26)19(29,30)20(31,32)18(27,28)16(23,24)14(35)36-11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,33,34)
InChIKeyBGIYAAWEHGXHLW-UHFFFAOYSA-N
XLogP5.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.35
LogP ≤ 55.85
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'}

Analyze benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate with MolForge

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Related Compounds

2-Fluorobenzyl 2-[(2-phenylacetyl)amino]acetate
CID 1262752
[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
Benzyl ((2-benzylprop-2-enoyl)amino)acetate
CID 13242778
benzyl N-[(2S)-1-(cyanomethylamino)-5,5,5-trifluoro-4-methyl-1-oxopentan-2-yl]carbamate
CID 44405279
4-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-2-one
CID 71583092
[2-(Cyclohexylamino)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl] acetate
CID 3230486
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate
CID 3302892
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 3976873
2-((2R,6S,E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl)-N-(4,4,4-trifluorobutyl)acetamide
CID 71451241
Benzyl 6-oxohexylcarbamate
CID 11391023
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554766

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate?
The IUPAC name of benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate (CID 88851890) is benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate.
What is the SMILES notation for benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate?
The canonical SMILES for benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate is CCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate?
The InChIKey is BGIYAAWEHGXHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F12NO3/c1-2-3-7-10-33-13(34)15(21,22)17(25,26)19(29,30)20(31,32)18(27,28)16(23,24)14(35)36-11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,33,34).
What are the key properties of benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate?
benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate has a molecular weight of 549.35 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxo-8-(pentylamino)octanoate is sourced from PubChem (CID 88851890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).