3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

C24H19BrCl3FN2O3 — CID 135371636

IUPAC3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.N#Cc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C17H17Cl2NO3.C7H2BrClFN/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;8-5-1-2-6(9)4(3-11)7(5)10/h4-9,20H,3,10H2,1-2H3;1-2H
InChIKeyUAWCZCPNXIEPAZ-UHFFFAOYSA-N
MW588.69 g/mol
LogP8.31
Rot. Bonds6

About 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (PubChem CID 135371636) has the molecular formula C24H19BrCl3FN2O3 and a molecular weight of 588.69 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.

Molecular Properties

Compound Name3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
PubChem CID135371636
Molecular FormulaC24H19BrCl3FN2O3
Molecular Weight588.69 g/mol
Exact Mass585.96
IUPAC Name3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.N#Cc1c(Cl)ccc(Br)c1F
InChIInChI=1S/C17H17Cl2NO3.C7H2BrClFN/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;8-5-1-2-6(9)4(3-11)7(5)10/h4-9,20H,3,10H2,1-2H3;1-2H
InChIKeyUAWCZCPNXIEPAZ-UHFFFAOYSA-N
XLogP8.31
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
CID 70153226
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
CID 67561255
CID 70287777
CID 70287777
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl 5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 67132573
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate
CID 66619944
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 87924025
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;dihydrate
CID 23702523

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The IUPAC name of 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (CID 135371636) is 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.
What is the SMILES notation for 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The canonical SMILES for 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.N#Cc1c(Cl)ccc(Br)c1F.
What is the InChIKey of 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The InChIKey is UAWCZCPNXIEPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3.C7H2BrClFN/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;8-5-1-2-6(9)4(3-11)7(5)10/h4-9,20H,3,10H2,1-2H3;1-2H.
What are the key properties of 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate has a molecular weight of 588.69 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is sourced from PubChem (CID 135371636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).