methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

C23H16F13NO2 — CID 164888057

IUPACmethyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H16F13NO2/c1-39-16(38)12-15(37-17(13-8-4-2-5-9-13)14-10-6-3-7-11-14)18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h2-11,15H,12H2,1H3
InChIKeyHPSOYBVRJNIWKP-UHFFFAOYSA-N
MW585.36 g/mol
LogP7.19
Rot. Bonds10

About methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate (PubChem CID 164888057) has the molecular formula C23H16F13NO2 and a molecular weight of 585.36 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
PubChem CID164888057
Molecular FormulaC23H16F13NO2
Molecular Weight585.36 g/mol
Exact Mass585.10
IUPAC Namemethyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
SMILESCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H16F13NO2/c1-39-16(38)12-15(37-17(13-8-4-2-5-9-13)14-10-6-3-7-11-14)18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h2-11,15H,12H2,1H3
InChIKeyHPSOYBVRJNIWKP-UHFFFAOYSA-N
XLogP7.19
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.36
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
methyl 2-benzyl-3-[(Z)-benzylidene(oxido)amino]propanoate
CID 44339460
methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
CID 118714913
methyl (Z)-12-[(3-methylphenyl)methylideneamino]octadec-9-enoate
CID 118714921
N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
ethyl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 10738948
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
propan-2-yl (3R)-4,4,5,5,6,6,6-heptafluoro-3-(1-phenylethylideneamino)hexanoate
CID 134870657

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate (CID 164888057) is methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate is COC(=O)CC(N=C(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The InChIKey is HPSOYBVRJNIWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F13NO2/c1-39-16(38)12-15(37-17(13-8-4-2-5-9-13)14-10-6-3-7-11-14)18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h2-11,15H,12H2,1H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate has a molecular weight of 585.36 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate is sourced from PubChem (CID 164888057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).