[3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate

C22H23F3N2O2 — CID 155325113

IUPAC[3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate
SMILESCc1c(/N=C/N2CCCC2)ccc(C(=O)OCc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C22H23F3N2O2/c1-15-16(2)20(26-14-27-10-3-4-11-27)9-8-19(15)21(28)29-13-17-6-5-7-18(12-17)22(23,24)25/h5-9,12,14H,3-4,10-11,13H2,1-2H3/b26-14+
InChIKeyNEIKDWWPRGSDNT-VULFUBBASA-N
MW404.43 g/mol
LogP5.43
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate

[3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate (PubChem CID 155325113) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate
PubChem CID155325113
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate
SMILESCc1c(/N=C/N2CCCC2)ccc(C(=O)OCc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C22H23F3N2O2/c1-15-16(2)20(26-14-27-10-3-4-11-27)9-8-19(15)21(28)29-13-17-6-5-7-18(12-17)22(23,24)25/h5-9,12,14H,3-4,10-11,13H2,1-2H3/b26-14+
InChIKeyNEIKDWWPRGSDNT-VULFUBBASA-N
XLogP5.43
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate
CID 155324767
(3-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325082
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510899
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2594840
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517261
[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate
CID 166189729
[3-(trifluoromethyl)phenyl]methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3649598
(3-fluoro-4-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
CID 155325393
[3-(trifluoromethyl)phenyl]methyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320533

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate (CID 155325113) is [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate is Cc1c(/N=C/N2CCCC2)ccc(C(=O)OCc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate?
The InChIKey is NEIKDWWPRGSDNT-VULFUBBASA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-15-16(2)20(26-14-27-10-3-4-11-27)9-8-19(15)21(28)29-13-17-6-5-7-18(12-17)22(23,24)25/h5-9,12,14H,3-4,10-11,13H2,1-2H3/b26-14+.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate?
[3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate has a molecular weight of 404.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2,3-dimethyl-4-(pyrrolidin-1-ylmethylideneamino)benzoate is sourced from PubChem (CID 155325113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).