4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde

C60H43Cl2F9N8O6 — CID 157444042

IUPAC4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde
SMILESC.C.FC(F)(F)Oc1ccc(-c2cnc(Cl)nc2)cc1.O=Cc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1.O=Cc1ccc(-c2cnc(Cl)nc2)cc1.O=Cc1ccc(-c2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/2C18H11F3N2O2.C11H6ClF3N2O.C11H7ClN2O.2CH4/c19-18(20,21)25-16-7-5-13(6-8-16)15-9-22-17(23-10-15)14-3-1-12(11-24)2-4-14;19-18(20,21)25-16-7-5-14(6-8-16)17-22-9-15(10-23-17)13-3-1-12(11-24)2-4-13;12-10-16-5-8(6-17-10)7-1-3-9(4-2-7)18-11(13,14)15;12-11-13-5-10(6-14-11)9-3-1-8(7-15)2-4-9;;/h2*1-11H;1-6H;1-7H;2*1H4
InChIKeyBRZYICAOBYNWPX-UHFFFAOYSA-N
MW1213.94 g/mol
LogP16.62
Rot. Bonds12

About 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde

4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde (PubChem CID 157444042) has the molecular formula C60H43Cl2F9N8O6 and a molecular weight of 1213.94 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde
PubChem CID157444042
Molecular FormulaC60H43Cl2F9N8O6
Molecular Weight1213.94 g/mol
Exact Mass1212.25
IUPAC Name4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde
SMILESC.C.FC(F)(F)Oc1ccc(-c2cnc(Cl)nc2)cc1.O=Cc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1.O=Cc1ccc(-c2cnc(Cl)nc2)cc1.O=Cc1ccc(-c2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/2C18H11F3N2O2.C11H6ClF3N2O.C11H7ClN2O.2CH4/c19-18(20,21)25-16-7-5-13(6-8-16)15-9-22-17(23-10-15)14-3-1-12(11-24)2-4-14;19-18(20,21)25-16-7-5-14(6-8-16)17-22-9-15(10-23-17)13-3-1-12(11-24)2-4-13;12-10-16-5-8(6-17-10)7-1-3-9(4-2-7)18-11(13,14)15;12-11-13-5-10(6-14-11)9-3-1-8(7-15)2-4-9;;/h2*1-11H;1-6H;1-7H;2*1H4
InChIKeyBRZYICAOBYNWPX-UHFFFAOYSA-N
XLogP16.62
TPSA182.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.94
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde with MolForge

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Related Compounds

1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate
CID 14745798
1,1,1-Trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate
CID 14745803
1,1,1-Trifluorooctan-2-yl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate
CID 23225924
5-Methoxy-2-[4-[4-(2-methylbutyl)phenoxy]phenyl]pyrimidine;1-[4-[4-(5-methoxypyrimidin-2-yl)benzoyl]phenyl]-2-(trifluoromethyl)octan-1-one
CID 54123082
2-[4-[2,2-Difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]-5-octylpyrimidine;5-hexyl-2-[4-[2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propoxy]phenyl]pyrimidine;2-(4-methylphenyl)-5-octylpyrimidine
CID 54505308
4-[2-(4-Trifluoromethoxyphenyl)-pyrimidin-5-yl]-benzaldehyde
CID 57824455
4-[5-(4-Trifluoromethoxyphenyl)-pyrimidin-2-yl]-benzaldehyde
CID 57824494
[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]methanone
CID 58383445
[4-[Difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone
CID 58383531
[4-[[2,6-Difluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]-difluoromethoxy]-2,6-difluorophenyl]-(3,4,5-trifluorophenyl)methanone
CID 58383657
2-[4-[1,3-Bis[4-(difluoromethoxy)phenyl]-4-[4-(5-heptylpyrimidin-2-yl)phenyl]butan-2-yl]phenyl]-5-hexylpyrimidine
CID 68113709
[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate
CID 70190590

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde?
The IUPAC name of 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde (CID 157444042) is 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde.
What is the SMILES notation for 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde?
The canonical SMILES for 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde is C.C.FC(F)(F)Oc1ccc(-c2cnc(Cl)nc2)cc1.O=Cc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)nc2)cc1.O=Cc1ccc(-c2cnc(Cl)nc2)cc1.O=Cc1ccc(-c2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde?
The InChIKey is BRZYICAOBYNWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11F3N2O2.C11H6ClF3N2O.C11H7ClN2O.2CH4/c19-18(20,21)25-16-7-5-13(6-8-16)15-9-22-17(23-10-15)14-3-1-12(11-24)2-4-14;19-18(20,21)25-16-7-5-14(6-8-16)17-22-9-15(10-23-17)13-3-1-12(11-24)2-4-13;12-10-16-5-8(6-17-10)7-1-3-9(4-2-7)18-11(13,14)15;12-11-13-5-10(6-14-11)9-3-1-8(7-15)2-4-9;;/h2*1-11H;1-6H;1-7H;2*1H4.
What are the key properties of 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde?
4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde has a molecular weight of 1213.94 g/mol, XLogP of 16.62, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-5-yl)benzaldehyde;2-chloro-5-[4-(trifluoromethoxy)phenyl]pyrimidine;methane;4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-5-yl]benzaldehyde;4-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]benzaldehyde is sourced from PubChem (CID 157444042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).