2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate

C23H15F4N2O3- — CID 154505753

IUPAC2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate
SMILES[H]/N=C(/NC(=O)c1ccc(-c2ccccc2C(F)(F)F)c(C)c1)c1ccc(C(=O)[O-])c(F)c1
InChIInChI=1S/C23H16F4N2O3/c1-12-10-14(7-8-15(12)16-4-2-3-5-18(16)23(25,26)27)21(30)29-20(28)13-6-9-17(22(31)32)19(24)11-13/h2-11H,1H3,(H,31,32)(H2,28,29,30)/p-1
InChIKeyWSYFEXHVEBYYAA-UHFFFAOYSA-M
MW443.38 g/mol
LogP3.94
Rot. Bonds4

About 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate

2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate (PubChem CID 154505753) has the molecular formula C23H15F4N2O3- and a molecular weight of 443.38 g/mol. Its IUPAC name is 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate.

Molecular Properties

Compound Name2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate
PubChem CID154505753
Molecular FormulaC23H15F4N2O3-
Molecular Weight443.38 g/mol
Exact Mass443.10
IUPAC Name2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate
SMILES[H]/N=C(/NC(=O)c1ccc(-c2ccccc2C(F)(F)F)c(C)c1)c1ccc(C(=O)[O-])c(F)c1
InChIInChI=1S/C23H16F4N2O3/c1-12-10-14(7-8-15(12)16-4-2-3-5-18(16)23(25,26)27)21(30)29-20(28)13-6-9-17(22(31)32)19(24)11-13/h2-11H,1H3,(H,31,32)(H2,28,29,30)/p-1
InChIKeyWSYFEXHVEBYYAA-UHFFFAOYSA-M
XLogP3.94
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-2-methyl-1-[2-(trifluoromethyl)phenyl]benzene
CID 118834049
1,2-difluoro-4-methyl-5-[2-(trifluoromethyl)phenyl]benzene
CID 158879468
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
N-(3-methylbenzenecarboximidoyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 171130054
potassium 2-(trifluoromethyl)benzoate
CID 162538888
[N-(4-carboxy-3-fluorobenzenecarboximidoyl)-C-(3-methyl-4-phenylphenyl)carbonimidoyl]oxidanium
CID 143783816
4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate
CID 22358461
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134617336
1-[4-[2-(2-fluoropropan-2-yl)phenyl]-3-methylphenyl]-4-methylpent-4-en-1-imine
CID 167054795
1-fluoro-2-methyl-3-[2-(trifluoromethyl)phenyl]benzene
CID 134626767
(2-fluoro-4-methylphenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291200
4-hydroxy-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 107676526

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate?
The IUPAC name of 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate (CID 154505753) is 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate.
What is the SMILES notation for 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate?
The canonical SMILES for 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate is [H]/N=C(/NC(=O)c1ccc(-c2ccccc2C(F)(F)F)c(C)c1)c1ccc(C(=O)[O-])c(F)c1.
What is the InChIKey of 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate?
The InChIKey is WSYFEXHVEBYYAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16F4N2O3/c1-12-10-14(7-8-15(12)16-4-2-3-5-18(16)23(25,26)27)21(30)29-20(28)13-6-9-17(22(31)32)19(24)11-13/h2-11H,1H3,(H,31,32)(H2,28,29,30)/p-1.
What are the key properties of 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate?
2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate has a molecular weight of 443.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[N-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]carbamimidoyl]benzoate is sourced from PubChem (CID 154505753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).