5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile

C20H13ClF3N3O2 — CID 88532328

IUPAC5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESCc1cnc(Cl)nc1OCc1ccc(Oc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C20H13ClF3N3O2/c1-12-10-26-19(21)27-18(12)28-11-13-5-6-17(14(7-13)9-25)29-16-4-2-3-15(8-16)20(22,23)24/h2-8,10H,11H2,1H3
InChIKeyJMBCPGRAQORRJZ-UHFFFAOYSA-N
MW419.79 g/mol
LogP5.70
Rot. Bonds5

About 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile

5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 88532328) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID88532328
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESCc1cnc(Cl)nc1OCc1ccc(Oc2cccc(C(F)(F)F)c2)c(C#N)c1
InChIInChI=1S/C20H13ClF3N3O2/c1-12-10-26-19(21)27-18(12)28-11-13-5-6-17(14(7-13)9-25)29-16-4-2-3-15(8-16)20(22,23)24/h2-8,10H,11H2,1H3
InChIKeyJMBCPGRAQORRJZ-UHFFFAOYSA-N
XLogP5.70
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.79
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67776593
3-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 114287868
4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane
CID 144961759
5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 167344066
tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 71241034
5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 86697024
5-methyl-4-[3-(trifluoromethyl)phenoxy]pyridin-2-amine
CID 155344405
3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
CID 80510221
2-chloro-5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 12056714
2-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 83072753
4-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63884627
5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67775955

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile (CID 88532328) is 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile is Cc1cnc(Cl)nc1OCc1ccc(Oc2cccc(C(F)(F)F)c2)c(C#N)c1.
What is the InChIKey of 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is JMBCPGRAQORRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c1-12-10-26-19(21)27-18(12)28-11-13-5-6-17(14(7-13)9-25)29-16-4-2-3-15(8-16)20(22,23)24/h2-8,10H,11H2,1H3.
What are the key properties of 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 419.79 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 88532328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).