benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate

C20H17Cl2F3N2O2 — CID 146380615

IUPACbenzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(C/N=C(/c2ccc(Cl)cc2Cl)C(F)(F)F)C1
InChIInChI=1S/C20H17Cl2F3N2O2/c21-15-6-7-16(17(22)8-15)18(20(23,24)25)26-9-14-10-27(11-14)19(28)29-12-13-4-2-1-3-5-13/h1-8,14H,9-12H2/b26-18-
InChIKeyZFUWUZJFPJYJFS-ITYLOYPMSA-N
MW445.27 g/mol
LogP5.61
Rot. Bonds5

About benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate

benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate (PubChem CID 146380615) has the molecular formula C20H17Cl2F3N2O2 and a molecular weight of 445.27 g/mol. Its IUPAC name is benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate
PubChem CID146380615
Molecular FormulaC20H17Cl2F3N2O2
Molecular Weight445.27 g/mol
Exact Mass444.06
IUPAC Namebenzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(C/N=C(/c2ccc(Cl)cc2Cl)C(F)(F)F)C1
InChIInChI=1S/C20H17Cl2F3N2O2/c21-15-6-7-16(17(22)8-15)18(20(23,24)25)26-9-14-10-27(11-14)19(28)29-12-13-4-2-1-3-5-13/h1-8,14H,9-12H2/b26-18-
InChIKeyZFUWUZJFPJYJFS-ITYLOYPMSA-N
XLogP5.61
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.27
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl (3R,4R)-3-[(4-chloro-2-fluorophenyl)methyl-[(4-chlorophenyl)methyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 129453633
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate (CID 146380615) is benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(C/N=C(/c2ccc(Cl)cc2Cl)C(F)(F)F)C1.
What is the InChIKey of benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate?
The InChIKey is ZFUWUZJFPJYJFS-ITYLOYPMSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O2/c21-15-6-7-16(17(22)8-15)18(20(23,24)25)26-9-14-10-27(11-14)19(28)29-12-13-4-2-1-3-5-13/h1-8,14H,9-12H2/b26-18-.
What are the key properties of benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate?
benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate has a molecular weight of 445.27 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethylidene]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146380615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).