ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate

C16H22ClF3N4O2 — CID 2319307

IUPACethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate
SMILESCCOC(=O)/C(=N\CCCN(C)C)NNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H22ClF3N4O2/c1-4-26-15(25)14(21-8-5-9-24(2)3)23-22-13-10-11(16(18,19)20)6-7-12(13)17/h6-7,10,22H,4-5,8-9H2,1-3H3,(H,21,23)
InChIKeyVNVZZNMLUUYADY-UHFFFAOYSA-N
MW394.83 g/mol
LogP3.19
Rot. Bonds7

About ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate

ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate (PubChem CID 2319307) has the molecular formula C16H22ClF3N4O2 and a molecular weight of 394.83 g/mol. Its IUPAC name is ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate
PubChem CID2319307
Molecular FormulaC16H22ClF3N4O2
Molecular Weight394.83 g/mol
Exact Mass394.14
IUPAC Nameethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate
SMILESCCOC(=O)/C(=N\CCCN(C)C)NNc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H22ClF3N4O2/c1-4-26-15(25)14(21-8-5-9-24(2)3)23-22-13-10-11(16(18,19)20)6-7-12(13)17/h6-7,10,22H,4-5,8-9H2,1-3H3,(H,21,23)
InChIKeyVNVZZNMLUUYADY-UHFFFAOYSA-N
XLogP3.19
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]prop-2-enoate
CID 103231328
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1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 108988234
2-[2-chloro-5-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 28567503
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-ethylguanidine
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ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
2-[butyl(methyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 109006150
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
(2S)-2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]hexanamide
CID 107143843
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668422
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8711935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate?
The IUPAC name of ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate (CID 2319307) is ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate.
What is the SMILES notation for ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate?
The canonical SMILES for ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate is CCOC(=O)/C(=N\CCCN(C)C)NNc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate?
The InChIKey is VNVZZNMLUUYADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N4O2/c1-4-26-15(25)14(21-8-5-9-24(2)3)23-22-13-10-11(16(18,19)20)6-7-12(13)17/h6-7,10,22H,4-5,8-9H2,1-3H3,(H,21,23).
What are the key properties of ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate?
ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate has a molecular weight of 394.83 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-chloro-5-(trifluoromethyl)phenyl]hydrazinyl]-2-[3-(dimethylamino)propylimino]acetate is sourced from PubChem (CID 2319307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).