methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate

C24H19F5N2O3 — CID 144574917

IUPACmethyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate
SMILES[H]/N=C(\c1cc(OC)c(C(=O)OC)cc1F)c1c(F)cccc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H19F5N2O3/c1-33-20-11-14(18(26)10-15(20)23(32)34-2)22(30)21-17(25)8-5-9-19(21)31-12-13-6-3-4-7-16(13)24(27,28)29/h3-11,30-31H,12H2,1-2H3/b30-22+
InChIKeyGHGKMSBXOAYFAG-JBASAIQMSA-N
MW478.42 g/mol
LogP5.81
Rot. Bonds7

About methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate

methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate (PubChem CID 144574917) has the molecular formula C24H19F5N2O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate
PubChem CID144574917
Molecular FormulaC24H19F5N2O3
Molecular Weight478.42 g/mol
Exact Mass478.13
IUPAC Namemethyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate
SMILES[H]/N=C(\c1cc(OC)c(C(=O)OC)cc1F)c1c(F)cccc1NCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H19F5N2O3/c1-33-20-11-14(18(26)10-15(20)23(32)34-2)22(30)21-17(25)8-5-9-19(21)31-12-13-6-3-4-7-16(13)24(27,28)29/h3-11,30-31H,12H2,1-2H3/b30-22+
InChIKeyGHGKMSBXOAYFAG-JBASAIQMSA-N
XLogP5.81
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate with MolForge

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Related Compounds

4-fluoro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 55591594
4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid
CID 144574931
2,3-difluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 61075903
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
2,4-difluoro-5-[(2-methoxyphenyl)methylamino]benzoic acid
CID 43737081
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
4-fluoro-5-methyl-1-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,2-diamine
CID 103590333
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;oxalic acid
CID 17367557
5-chloro-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 43385725

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate (CID 144574917) is methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate is [H]/N=C(\c1cc(OC)c(C(=O)OC)cc1F)c1c(F)cccc1NCc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate?
The InChIKey is GHGKMSBXOAYFAG-JBASAIQMSA-N. The full InChI is InChI=1S/C24H19F5N2O3/c1-33-20-11-14(18(26)10-15(20)23(32)34-2)22(30)21-17(25)8-5-9-19(21)31-12-13-6-3-4-7-16(13)24(27,28)29/h3-11,30-31H,12H2,1-2H3/b30-22+.
What are the key properties of methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate?
methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate has a molecular weight of 478.42 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-[2-fluoro-6-[[2-(trifluoromethyl)phenyl]methylamino]benzenecarboximidoyl]-2-methoxybenzoate is sourced from PubChem (CID 144574917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).