methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate

C24H18F13NO2 — CID 164888124

IUPACmethyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate
SMILESCOC(=O)CCC(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/C24H18F13NO2/c1-40-17(39)13-12-16(38-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15)19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h2-11,16H,12-13H2,1H3
InChIKeyONVXGNDEZVHDRZ-UHFFFAOYSA-N
MW599.39 g/mol
LogP7.58
Rot. Bonds11

About methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate

methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate (PubChem CID 164888124) has the molecular formula C24H18F13NO2 and a molecular weight of 599.39 g/mol. Its IUPAC name is methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate.

Molecular Properties

Compound Namemethyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate
PubChem CID164888124
Molecular FormulaC24H18F13NO2
Molecular Weight599.39 g/mol
Exact Mass599.11
IUPAC Namemethyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate
SMILESCOC(=O)CCC(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/C24H18F13NO2/c1-40-17(39)13-12-16(38-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15)19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h2-11,16H,12-13H2,1H3
InChIKeyONVXGNDEZVHDRZ-UHFFFAOYSA-N
XLogP7.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.39
LogP ≤ 57.58
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 (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
methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 139182424

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate?
The IUPAC name of methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate (CID 164888124) is methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate.
What is the SMILES notation for methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate?
The canonical SMILES for methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate is COC(=O)CCC(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 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate?
The InChIKey is ONVXGNDEZVHDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F13NO2/c1-40-17(39)13-12-16(38-18(14-8-4-2-5-9-14)15-10-6-3-7-11-15)19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h2-11,16H,12-13H2,1H3.
What are the key properties of methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate?
methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate has a molecular weight of 599.39 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzhydrylideneamino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate is sourced from PubChem (CID 164888124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).