(2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene

C25H16Cl2F6N2O2 — CID 88729981

IUPAC(2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1cccc(Oc2cccc(C(F)(F)F)c2)c1.OCc1cc(-c2ncccn2)c(Cl)cc1Cl
InChIInChI=1S/C14H8F6O.C11H8Cl2N2O/c15-13(16,17)9-3-1-5-11(7-9)21-12-6-2-4-10(8-12)14(18,19)20;12-9-5-10(13)8(4-7(9)6-16)11-14-2-1-3-15-11/h1-8H;1-5,16H,6H2
InChIKeyWSEXLJQLLMAWHP-UHFFFAOYSA-N
MW561.31 g/mol
LogP8.46
Rot. Bonds4

About (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene

(2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene (PubChem CID 88729981) has the molecular formula C25H16Cl2F6N2O2 and a molecular weight of 561.31 g/mol. Its IUPAC name is (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name(2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene
PubChem CID88729981
Molecular FormulaC25H16Cl2F6N2O2
Molecular Weight561.31 g/mol
Exact Mass560.05
IUPAC Name(2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1cccc(Oc2cccc(C(F)(F)F)c2)c1.OCc1cc(-c2ncccn2)c(Cl)cc1Cl
InChIInChI=1S/C14H8F6O.C11H8Cl2N2O/c15-13(16,17)9-3-1-5-11(7-9)21-12-6-2-4-10(8-12)14(18,19)20;12-9-5-10(13)8(4-7(9)6-16)11-14-2-1-3-15-11/h1-8H;1-5,16H,6H2
InChIKeyWSEXLJQLLMAWHP-UHFFFAOYSA-N
XLogP8.46
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.31
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene (CID 88729981) is (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene is FC(F)(F)c1cccc(Oc2cccc(C(F)(F)F)c2)c1.OCc1cc(-c2ncccn2)c(Cl)cc1Cl.
What is the InChIKey of (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene?
The InChIKey is WSEXLJQLLMAWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O.C11H8Cl2N2O/c15-13(16,17)9-3-1-5-11(7-9)21-12-6-2-4-10(8-12)14(18,19)20;12-9-5-10(13)8(4-7(9)6-16)11-14-2-1-3-15-11/h1-8H;1-5,16H,6H2.
What are the key properties of (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene?
(2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene has a molecular weight of 561.31 g/mol, XLogP of 8.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-5-pyrimidin-2-ylphenyl)methanol;1-(trifluoromethyl)-3-[3-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 88729981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).