4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene

C75H50Cl11F12N9O8 — CID 157197712

IUPAC4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene
SMILESCNc1cc(Oc2c(Cl)cc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2Cl)ncn1.Clc1cc(Cl)ncn1.Nc1cc(Cl)c(O)c(Cl)c1.O=C(Cc1cccc(C(F)(F)F)c1)Cc1cc(Cl)c(O)c(Cl)c1.O=C(Cc1cccc(C(F)(F)F)c1)Cc1cc(Cl)c(Oc2cc(Cl)ncn2)c(Cl)c1.O=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16Cl2F3N3O2.C20H12Cl3F3N2O2.C16H11Cl2F3O2.C8H4F3NO.C6H5Cl2NO.C4H2Cl2N2/c1-27-18-10-19(29-11-28-18)31-20-16(22)8-13(9-17(20)23)7-15(30)6-12-3-2-4-14(5-12)21(24,25)26;21-15-7-12(8-16(22)19(15)30-18-9-17(23)27-10-28-18)6-14(29)5-11-2-1-3-13(4-11)20(24,25)26;17-13-7-10(8-14(18)15(13)23)6-12(22)5-9-2-1-3-11(4-9)16(19,20)21;9-8(10,11)6-2-1-3-7(4-6)12-5-13;7-4-1-3(9)2-5(8)6(4)10;5-3-1-4(6)8-2-7-3/h2-5,8-11H,6-7H2,1H3,(H,27,28,29);1-4,7-10H,5-6H2;1-4,7-8,23H,5-6H2;1-4H;1-2,10H,9H2;1-2H
InChIKeyAQLBEIQAWNVOOL-UHFFFAOYSA-N
MW1823.24 g/mol
LogP24.40
Rot. Bonds18

About 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene

4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene (PubChem CID 157197712) has the molecular formula C75H50Cl11F12N9O8 and a molecular weight of 1823.24 g/mol. Its IUPAC name is 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene
PubChem CID157197712
Molecular FormulaC75H50Cl11F12N9O8
Molecular Weight1823.24 g/mol
Exact Mass1817.02
IUPAC Name4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene
SMILESCNc1cc(Oc2c(Cl)cc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2Cl)ncn1.Clc1cc(Cl)ncn1.Nc1cc(Cl)c(O)c(Cl)c1.O=C(Cc1cccc(C(F)(F)F)c1)Cc1cc(Cl)c(O)c(Cl)c1.O=C(Cc1cccc(C(F)(F)F)c1)Cc1cc(Cl)c(Oc2cc(Cl)ncn2)c(Cl)c1.O=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16Cl2F3N3O2.C20H12Cl3F3N2O2.C16H11Cl2F3O2.C8H4F3NO.C6H5Cl2NO.C4H2Cl2N2/c1-27-18-10-19(29-11-28-18)31-20-16(22)8-13(9-17(20)23)7-15(30)6-12-3-2-4-14(5-12)21(24,25)26;21-15-7-12(8-16(22)19(15)30-18-9-17(23)27-10-28-18)6-14(29)5-11-2-1-3-13(4-11)20(24,25)26;17-13-7-10(8-14(18)15(13)23)6-12(22)5-9-2-1-3-11(4-9)16(19,20)21;9-8(10,11)6-2-1-3-7(4-6)12-5-13;7-4-1-3(9)2-5(8)6(4)10;5-3-1-4(6)8-2-7-3/h2-5,8-11H,6-7H2,1H3,(H,27,28,29);1-4,7-10H,5-6H2;1-4,7-8,23H,5-6H2;1-4H;1-2,10H,9H2;1-2H
InChIKeyAQLBEIQAWNVOOL-UHFFFAOYSA-N
XLogP24.40
TPSA254.95 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001823.24
LogP ≤ 524.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene with MolForge

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Related Compounds

4-(6-Chloropyrimidin-4-yl)oxy-3,5-dimethylaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene
CID 159824356
4-(6-Chloropyrimidin-4-yl)oxy-3-fluoroaniline;1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene
CID 161211670
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid
CID 161434499
4-Amino-2,6-difluorophenol;1-[4-(6-chloropyrimidin-4-yl)oxy-3,5-difluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-(3,5-difluoro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-difluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-isocyanato-3-(trifluoromethyl)benzene
CID 161533223
4-aminophenol;6-(4-aminophenoxy)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine;4-(6-chloropyrimidin-4-yl)oxyaniline;4,6-dichloropyrimidine;methane;(4-methoxyphenyl)methanamine;1-[4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-(trifluoromethyl)aniline
CID 161750908

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene?
The IUPAC name of 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene (CID 157197712) is 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene.
What is the SMILES notation for 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene?
The canonical SMILES for 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene is CNc1cc(Oc2c(Cl)cc(CC(=O)Cc3cccc(C(F)(F)F)c3)cc2Cl)ncn1.Clc1cc(Cl)ncn1.Nc1cc(Cl)c(O)c(Cl)c1.O=C(Cc1cccc(C(F)(F)F)c1)Cc1cc(Cl)c(O)c(Cl)c1.O=C(Cc1cccc(C(F)(F)F)c1)Cc1cc(Cl)c(Oc2cc(Cl)ncn2)c(Cl)c1.O=C=Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene?
The InChIKey is AQLBEIQAWNVOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O2.C20H12Cl3F3N2O2.C16H11Cl2F3O2.C8H4F3NO.C6H5Cl2NO.C4H2Cl2N2/c1-27-18-10-19(29-11-28-18)31-20-16(22)8-13(9-17(20)23)7-15(30)6-12-3-2-4-14(5-12)21(24,25)26;21-15-7-12(8-16(22)19(15)30-18-9-17(23)27-10-28-18)6-14(29)5-11-2-1-3-13(4-11)20(24,25)26;17-13-7-10(8-14(18)15(13)23)6-12(22)5-9-2-1-3-11(4-9)16(19,20)21;9-8(10,11)6-2-1-3-7(4-6)12-5-13;7-4-1-3(9)2-5(8)6(4)10;5-3-1-4(6)8-2-7-3/h2-5,8-11H,6-7H2,1H3,(H,27,28,29);1-4,7-10H,5-6H2;1-4,7-8,23H,5-6H2;1-4H;1-2,10H,9H2;1-2H.
What are the key properties of 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene?
4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene has a molecular weight of 1823.24 g/mol, XLogP of 24.40, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dichlorophenol;1-[3,5-dichloro-4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3,5-dichloro-4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;4,6-dichloropyrimidine;1-isocyanato-3-(trifluoromethyl)benzene is sourced from PubChem (CID 157197712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).