2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol

C23H22F3NO3S — CID 14538305

IUPAC2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol
SMILESCCOc1ccc(C(O)(CSCc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO3S/c1-2-29-19-13-11-17(12-14-19)22(28,23(24,25)26)16-31-15-18-7-6-10-21(27-18)30-20-8-4-3-5-9-20/h3-14,28H,2,15-16H2,1H3
InChIKeySQRQHWSTXSYRTR-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.96
Rot. Bonds9

About 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol

2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol (PubChem CID 14538305) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol
PubChem CID14538305
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol
SMILESCCOc1ccc(C(O)(CSCc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO3S/c1-2-29-19-13-11-17(12-14-19)22(28,23(24,25)26)16-31-15-18-7-6-10-21(27-18)30-20-8-4-3-5-9-20/h3-14,28H,2,15-16H2,1H3
InChIKeySQRQHWSTXSYRTR-UHFFFAOYSA-N
XLogP5.96
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol with MolForge

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Related Compounds

2-[[2-(4-ethoxyphenyl)-2,3,3,3-tetrafluoropropyl]sulfinylmethyl]-6-phenoxypyridine
CID 14538352
(4-ethoxyphenyl)-dimethyl-[3-(6-phenoxy-2-pyridinyl)propyl]silane
CID 15622120
2-ethyl-6-phenoxypyridine
CID 19828151
2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine
CID 70458775
[6-(3-ethoxyphenoxy)-2-pyridinyl]methanol
CID 55060755
N-[[6-(4-ethoxyphenoxy)-2-pyridinyl]methyl]propan-2-amine
CID 62296382
N-tert-butyl-6-(4-ethoxyphenoxy)pyridin-2-amine
CID 115498695
2-(4-ethoxyphenyl)-1,1-difluoropropan-2-ol
CID 80604410
1-(4-ethoxyphenyl)-1-phenylbutan-1-ol
CID 62786789
2-phenoxy-6-(1,1,2,2-tetrafluoroethoxy)pyridine
CID 87974377
N-propyl-6-[4-(trifluoromethyl)phenoxy]pyridin-2-amine
CID 80866499
1,1,1-trifluoro-2-(4-phenoxyphenyl)propan-2-ol
CID 13463093

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol?
The IUPAC name of 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol (CID 14538305) is 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol?
The canonical SMILES for 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol is CCOc1ccc(C(O)(CSCc2cccc(Oc3ccccc3)n2)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol?
The InChIKey is SQRQHWSTXSYRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c1-2-29-19-13-11-17(12-14-19)22(28,23(24,25)26)16-31-15-18-7-6-10-21(27-18)30-20-8-4-3-5-9-20/h3-14,28H,2,15-16H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol?
2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol has a molecular weight of 449.49 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1,1,1-trifluoro-3-[(6-phenoxy-2-pyridinyl)methylsulfanyl]propan-2-ol is sourced from PubChem (CID 14538305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).