chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide

C21H24ClF4N3O3 — CID 157024500

IUPACchloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide
SMILESCCl.CO/N=C(\c1cccc(C)c1CO/N=C(\C)c1ccc(OC(F)(F)F)cc1)N(C)F
InChIInChI=1S/C20H21F4N3O3.CH3Cl/c1-13-6-5-7-17(19(26-28-4)27(3)24)18(13)12-29-25-14(2)15-8-10-16(11-9-15)30-20(21,22)23;1-2/h5-11H,12H2,1-4H3;1H3/b25-14+,26-19+;
InChIKeyDAHFPJOBUQRZFU-GBMRJNTNSA-N
MW477.89 g/mol
LogP5.81
Rot. Bonds7

About chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide

chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide (PubChem CID 157024500) has the molecular formula C21H24ClF4N3O3 and a molecular weight of 477.89 g/mol. Its IUPAC name is chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Namechloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide
PubChem CID157024500
Molecular FormulaC21H24ClF4N3O3
Molecular Weight477.89 g/mol
Exact Mass477.14
IUPAC Namechloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide
SMILESCCl.CO/N=C(\c1cccc(C)c1CO/N=C(\C)c1ccc(OC(F)(F)F)cc1)N(C)F
InChIInChI=1S/C20H21F4N3O3.CH3Cl/c1-13-6-5-7-17(19(26-28-4)27(3)24)18(13)12-29-25-14(2)15-8-10-16(11-9-15)30-20(21,22)23;1-2/h5-11H,12H2,1-4H3;1H3/b25-14+,26-19+;
InChIKeyDAHFPJOBUQRZFU-GBMRJNTNSA-N
XLogP5.81
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.89
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
CID 157024503
2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide
CID 157023822
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385187
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 156812657
methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 168786404
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate
CID 157024441
(2E)-2-[2-[[(E)-1-[4-fluoro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024148
(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid
CID 175357372

Frequently Asked Questions

What is the IUPAC name of chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide?
The IUPAC name of chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide (CID 157024500) is chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide?
The canonical SMILES for chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide is CCl.CO/N=C(\c1cccc(C)c1CO/N=C(\C)c1ccc(OC(F)(F)F)cc1)N(C)F.
What is the InChIKey of chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide?
The InChIKey is DAHFPJOBUQRZFU-GBMRJNTNSA-N. The full InChI is InChI=1S/C20H21F4N3O3.CH3Cl/c1-13-6-5-7-17(19(26-28-4)27(3)24)18(13)12-29-25-14(2)15-8-10-16(11-9-15)30-20(21,22)23;1-2/h5-11H,12H2,1-4H3;1H3/b25-14+,26-19+;.
What are the key properties of chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide?
chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide has a molecular weight of 477.89 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;N-fluoro-N'-methoxy-N,3-dimethyl-2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 157024500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).