(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate

C15H8Cl2FNO2 — CID 8648674

IUPAC(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
SMILESN#Cc1ccc(COC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H8Cl2FNO2/c16-12-6-13(17)14(18)5-11(12)15(20)21-8-10-3-1-9(7-19)2-4-10/h1-6H,8H2
InChIKeyRQQWNDKMMZMIRM-UHFFFAOYSA-N
MW324.14 g/mol
LogP4.36
Rot. Bonds3

About (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate

(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate (PubChem CID 8648674) has the molecular formula C15H8Cl2FNO2 and a molecular weight of 324.14 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
PubChem CID8648674
Molecular FormulaC15H8Cl2FNO2
Molecular Weight324.14 g/mol
Exact Mass322.99
IUPAC Name(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
SMILESN#Cc1ccc(COC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C15H8Cl2FNO2/c16-12-6-13(17)14(18)5-11(12)15(20)21-8-10-3-1-9(7-19)2-4-10/h1-6H,8H2
InChIKeyRQQWNDKMMZMIRM-UHFFFAOYSA-N
XLogP4.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 2377385
(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
CID 7382573
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651251
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
(4-cyanophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2371734
(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate
CID 63663640
4-chloro-2-[(4-cyanophenyl)methoxy]benzamide
CID 47467976
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate (CID 8648674) is (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate is N#Cc1ccc(COC(=O)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate?
The InChIKey is RQQWNDKMMZMIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2FNO2/c16-12-6-13(17)14(18)5-11(12)15(20)21-8-10-3-1-9(7-19)2-4-10/h1-6H,8H2.
What are the key properties of (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate?
(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate has a molecular weight of 324.14 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8648674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).