benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate

C22H12F12N2O3 — CID 57336557

IUPACbenzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate
SMILESN#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H12F12N2O3/c23-17(24,15(37)36-14-8-6-12(10-35)7-9-14)19(27,28)21(31,32)22(33,34)20(29,30)18(25,26)16(38)39-11-13-4-2-1-3-5-13/h1-9H,11H2,(H,36,37)
InChIKeyWOULLODSKGDPPR-UHFFFAOYSA-N
MW580.33 g/mol
LogP6.05
Rot. Bonds10

About benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate

benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate (PubChem CID 57336557) has the molecular formula C22H12F12N2O3 and a molecular weight of 580.33 g/mol. Its IUPAC name is benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate.

Molecular Properties

Compound Namebenzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate
PubChem CID57336557
Molecular FormulaC22H12F12N2O3
Molecular Weight580.33 g/mol
Exact Mass580.07
IUPAC Namebenzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate
SMILESN#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H12F12N2O3/c23-17(24,15(37)36-14-8-6-12(10-35)7-9-14)19(27,28)21(31,32)22(33,34)20(29,30)18(25,26)16(38)39-11-13-4-2-1-3-5-13/h1-9H,11H2,(H,36,37)
InChIKeyWOULLODSKGDPPR-UHFFFAOYSA-N
XLogP6.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.33
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate with MolForge

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Related Compounds

benzyl N-(4-cyanophenyl)carbamate
CID 4935649
8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoic acid
CID 123417730
N-(4-cyanophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 3376836
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-phenylnonanamide
CID 3421010
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
N-[4-(cyanomethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
CID 14253808
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-phenoxyphenyl)nonanamide
CID 4250486

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate?
The IUPAC name of benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate (CID 57336557) is benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate.
What is the SMILES notation for benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate?
The canonical SMILES for benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate is N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate?
The InChIKey is WOULLODSKGDPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F12N2O3/c23-17(24,15(37)36-14-8-6-12(10-35)7-9-14)19(27,28)21(31,32)22(33,34)20(29,30)18(25,26)16(38)39-11-13-4-2-1-3-5-13/h1-9H,11H2,(H,36,37).
What are the key properties of benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate?
benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate has a molecular weight of 580.33 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(4-cyanoanilino)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-oxooctanoate is sourced from PubChem (CID 57336557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).