N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide

C21H11ClF4N2O — CID 20824791

IUPACN-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide
SMILES[C-]#[N+]c1ccc(-c2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H11ClF4N2O/c1-27-19-9-2-12(10-18(19)21(24,25)26)16-8-5-14(23)11-17(16)20(29)28-15-6-3-13(22)4-7-15/h2-11H,(H,28,29)
InChIKeyBWCXUCZPWPPJLS-UHFFFAOYSA-N
MW418.78 g/mol
LogP6.97
Rot. Bonds3

About N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide

N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 20824791) has the molecular formula C21H11ClF4N2O and a molecular weight of 418.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide
PubChem CID20824791
Molecular FormulaC21H11ClF4N2O
Molecular Weight418.78 g/mol
Exact Mass418.05
IUPAC NameN-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide
SMILES[C-]#[N+]c1ccc(-c2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H11ClF4N2O/c1-27-19-9-2-12(10-18(19)21(24,25)26)16-8-5-14(23)11-17(16)20(29)28-15-6-3-13(22)4-7-15/h2-11H,(H,28,29)
InChIKeyBWCXUCZPWPPJLS-UHFFFAOYSA-N
XLogP6.97
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.78
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-5-fluoro-2-sulfanylbenzamide
CID 70678515
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 20824744
N-(4-chlorophenyl)-5-fluoro-2-methylbenzamide
CID 34753639
[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66547484
2,5-difluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24573056
N-(3-chloro-4-fluorophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 175663537
2-(4-chlorophenyl)-5-fluorobenzoic acid
CID 39232323
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
1-[4-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647106
4-chloro-2-fluoro-N-(4-fluorophenyl)benzamide
CID 26687726
2-amino-5-chloro-N-(4-fluorophenyl)benzamide
CID 6481536

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide (CID 20824791) is N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide is [C-]#[N+]c1ccc(-c2ccc(F)cc2C(=O)Nc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BWCXUCZPWPPJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N2O/c1-27-19-9-2-12(10-18(19)21(24,25)26)16-8-5-14(23)11-17(16)20(29)28-15-6-3-13(22)4-7-15/h2-11H,(H,28,29).
What are the key properties of N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide?
N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 418.78 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20824791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).