4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride

C68H46Cl10F7N11O8 — CID 158515699

IUPAC4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride
SMILESCCOC(=O)COc1cc(-c2ccc(F)cc2)nc(-c2ccc(Cl)c(F)c2)n1.CCOC(=O)COc1cc(Cl)nc(-c2ccc(Cl)c(F)c2)n1.Cl.Fc1cc(-c2nc(Cl)cc(Cl)n2)ccc1Cl.N#Cc1ccc(Cl)c(F)c1.O=c1cc(O)nc(-c2ccc(Cl)c(F)c2)[nH]1.[H]/N=C(\N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H15ClF2N2O3.C14H11Cl2FN2O3.C10H4Cl3FN2.C10H6ClFN2O2.C7H6ClFN2.C7H3ClFN.ClH/c1-2-27-19(26)11-28-18-10-17(12-3-6-14(22)7-4-12)24-20(25-18)13-5-8-15(21)16(23)9-13;1-2-21-13(20)7-22-12-6-11(16)18-14(19-12)8-3-4-9(15)10(17)5-8;11-6-2-1-5(3-7(6)14)10-15-8(12)4-9(13)16-10;11-6-2-1-5(3-7(6)12)10-13-8(15)4-9(16)14-10;8-5-2-1-4(7(10)11)3-6(5)9;8-6-2-1-5(4-10)3-7(6)9;/h3-10H,2,11H2,1H3;3-6H,2,7H2,1H3;1-4H;1-4H,(H2,13,14,15,16);1-3H,(H3,10,11);1-3H;1H
InChIKeyYOSNVADVSXMKNE-UHFFFAOYSA-N
MW1632.70 g/mol
LogP18.93
Rot. Bonds14

About 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride

4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride (PubChem CID 158515699) has the molecular formula C68H46Cl10F7N11O8 and a molecular weight of 1632.70 g/mol. Its IUPAC name is 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride.

Molecular Properties

Compound Name4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride
PubChem CID158515699
Molecular FormulaC68H46Cl10F7N11O8
Molecular Weight1632.70 g/mol
Exact Mass1627.03
IUPAC Name4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride
SMILESCCOC(=O)COc1cc(-c2ccc(F)cc2)nc(-c2ccc(Cl)c(F)c2)n1.CCOC(=O)COc1cc(Cl)nc(-c2ccc(Cl)c(F)c2)n1.Cl.Fc1cc(-c2nc(Cl)cc(Cl)n2)ccc1Cl.N#Cc1ccc(Cl)c(F)c1.O=c1cc(O)nc(-c2ccc(Cl)c(F)c2)[nH]1.[H]/N=C(\N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H15ClF2N2O3.C14H11Cl2FN2O3.C10H4Cl3FN2.C10H6ClFN2O2.C7H6ClFN2.C7H3ClFN.ClH/c1-2-27-19(26)11-28-18-10-17(12-3-6-14(22)7-4-12)24-20(25-18)13-5-8-15(21)16(23)9-13;1-2-21-13(20)7-22-12-6-11(16)18-14(19-12)8-3-4-9(15)10(17)5-8;11-6-2-1-5(3-7(6)14)10-15-8(12)4-9(13)16-10;11-6-2-1-5(3-7(6)12)10-13-8(15)4-9(16)14-10;8-5-2-1-4(7(10)11)3-6(5)9;8-6-2-1-5(4-10)3-7(6)9;/h3-10H,2,11H2,1H3;3-6H,2,7H2,1H3;1-4H;1-4H,(H2,13,14,15,16);1-3H,(H3,10,11);1-3H;1H
InChIKeyYOSNVADVSXMKNE-UHFFFAOYSA-N
XLogP18.93
TPSA288.04 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.70
LogP ≤ 518.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride?
The IUPAC name of 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride (CID 158515699) is 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride.
What is the SMILES notation for 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride?
The canonical SMILES for 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride is CCOC(=O)COc1cc(-c2ccc(F)cc2)nc(-c2ccc(Cl)c(F)c2)n1.CCOC(=O)COc1cc(Cl)nc(-c2ccc(Cl)c(F)c2)n1.Cl.Fc1cc(-c2nc(Cl)cc(Cl)n2)ccc1Cl.N#Cc1ccc(Cl)c(F)c1.O=c1cc(O)nc(-c2ccc(Cl)c(F)c2)[nH]1.[H]/N=C(\N)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride?
The InChIKey is YOSNVADVSXMKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O3.C14H11Cl2FN2O3.C10H4Cl3FN2.C10H6ClFN2O2.C7H6ClFN2.C7H3ClFN.ClH/c1-2-27-19(26)11-28-18-10-17(12-3-6-14(22)7-4-12)24-20(25-18)13-5-8-15(21)16(23)9-13;1-2-21-13(20)7-22-12-6-11(16)18-14(19-12)8-3-4-9(15)10(17)5-8;11-6-2-1-5(3-7(6)14)10-15-8(12)4-9(13)16-10;11-6-2-1-5(3-7(6)12)10-13-8(15)4-9(16)14-10;8-5-2-1-4(7(10)11)3-6(5)9;8-6-2-1-5(4-10)3-7(6)9;/h3-10H,2,11H2,1H3;3-6H,2,7H2,1H3;1-4H;1-4H,(H2,13,14,15,16);1-3H,(H3,10,11);1-3H;1H.
What are the key properties of 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride?
4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride has a molecular weight of 1632.70 g/mol, XLogP of 18.93, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluorobenzenecarboximidamide;4-chloro-3-fluorobenzonitrile;2-(4-chloro-3-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one;4,6-dichloro-2-(4-chloro-3-fluorophenyl)pyrimidine;ethyl 2-[6-chloro-2-(4-chloro-3-fluorophenyl)pyrimidin-4-yl]oxyacetate;ethyl 2-[2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate;hydrochloride is sourced from PubChem (CID 158515699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).