[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate

C21H13Cl2FN2O2 — CID 86281532

IUPAC[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C21H13Cl2FN2O2/c22-14-6-9-20(28-21(27)13-4-2-1-3-5-13)16(10-14)19(12-25)26-15-7-8-18(24)17(23)11-15/h1-11,19,26H
InChIKeyDIPUIRFHETZERL-UHFFFAOYSA-N
MW415.25 g/mol
LogP6.03
Rot. Bonds5

About [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate

[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate (PubChem CID 86281532) has the molecular formula C21H13Cl2FN2O2 and a molecular weight of 415.25 g/mol. Its IUPAC name is [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate
PubChem CID86281532
Molecular FormulaC21H13Cl2FN2O2
Molecular Weight415.25 g/mol
Exact Mass414.03
IUPAC Name[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C21H13Cl2FN2O2/c22-14-6-9-20(28-21(27)13-4-2-1-3-5-13)16(10-14)19(12-25)26-15-7-8-18(24)17(23)11-15/h1-11,19,26H
InChIKeyDIPUIRFHETZERL-UHFFFAOYSA-N
XLogP6.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.25
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[(3-chloro-4-methoxyanilino)-cyanomethyl]phenyl] acetate
CID 90422765
2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile
CID 86281808
3-[(3-chloro-4-fluoroanilino)-cyanomethyl]-2-hydroxybenzonitrile
CID 86281410
N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 90423029
[4-chloro-2-[cyano-(3,5-dimethoxyanilino)methyl]phenyl] propanoate
CID 86281135
[4-chloro-2-[(3-chloro-5-methylanilino)-cyanomethyl]phenyl] propanoate
CID 144703120
2-(3-chloro-4-fluoroanilino)-2-(1-oxidopyridin-1-ium-2-yl)acetonitrile
CID 86280857
[4-chloro-2-[cyano-(3,4-dimethylanilino)methyl]phenyl] formate;propane
CID 144703125
4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid
CID 139219939
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] benzoate
CID 86575054
2-(2,4-dichlorophenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886457

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate?
The IUPAC name of [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate (CID 86281532) is [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate.
What is the SMILES notation for [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate?
The canonical SMILES for [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate is N#CC(Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate?
The InChIKey is DIPUIRFHETZERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2O2/c22-14-6-9-20(28-21(27)13-4-2-1-3-5-13)16(10-14)19(12-25)26-15-7-8-18(24)17(23)11-15/h1-11,19,26H.
What are the key properties of [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate?
[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate has a molecular weight of 415.25 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl] benzoate is sourced from PubChem (CID 86281532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).