3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol

C22H18Cl2F3NO2 — CID 25253828

IUPAC3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol
SMILESCC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C22H18Cl2F3NO2/c1-14(18-8-7-17(23)12-19(18)24)21(29,22(25,26)27)16-9-10-28-20(11-16)30-13-15-5-3-2-4-6-15/h2-12,14,29H,13H2,1H3
InChIKeyGDATVGAMVSULJK-UHFFFAOYSA-N
MW456.29 g/mol
LogP6.52
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol

3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol (PubChem CID 25253828) has the molecular formula C22H18Cl2F3NO2 and a molecular weight of 456.29 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol
PubChem CID25253828
Molecular FormulaC22H18Cl2F3NO2
Molecular Weight456.29 g/mol
Exact Mass455.07
IUPAC Name3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol
SMILESCC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C22H18Cl2F3NO2/c1-14(18-8-7-17(23)12-19(18)24)21(29,22(25,26)27)16-9-10-28-20(11-16)30-13-15-5-3-2-4-6-15/h2-12,14,29H,13H2,1H3
InChIKeyGDATVGAMVSULJK-UHFFFAOYSA-N
XLogP6.52
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.29
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol?
The IUPAC name of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol (CID 25253828) is 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol is CC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol?
The InChIKey is GDATVGAMVSULJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3NO2/c1-14(18-8-7-17(23)12-19(18)24)21(29,22(25,26)27)16-9-10-28-20(11-16)30-13-15-5-3-2-4-6-15/h2-12,14,29H,13H2,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol?
3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol has a molecular weight of 456.29 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 25253828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).