2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

C20H14ClF4NO2 — CID 118455083

IUPAC2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOCC(c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1)c1ccc(Cl)cc1F
InChIInChI=1S/C20H14ClF4NO2/c21-14-4-7-16(18(22)9-14)17(11-27)19-8-3-13(10-26-19)12-1-5-15(6-2-12)28-20(23,24)25/h1-10,17,27H,11H2
InChIKeyQDOHDBRPSZWYQY-UHFFFAOYSA-N
MW411.78 g/mol
LogP5.56
Rot. Bonds5

About 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (PubChem CID 118455083) has the molecular formula C20H14ClF4NO2 and a molecular weight of 411.78 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
PubChem CID118455083
Molecular FormulaC20H14ClF4NO2
Molecular Weight411.78 g/mol
Exact Mass411.06
IUPAC Name2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOCC(c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1)c1ccc(Cl)cc1F
InChIInChI=1S/C20H14ClF4NO2/c21-14-4-7-16(18(22)9-14)17(11-27)19-8-3-13(10-26-19)12-1-5-15(6-2-12)28-20(23,24)25/h1-10,17,27H,11H2
InChIKeyQDOHDBRPSZWYQY-UHFFFAOYSA-N
XLogP5.56
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.78
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (CID 118455083) is 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is OCC(c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The InChIKey is QDOHDBRPSZWYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4NO2/c21-14-4-7-16(18(22)9-14)17(11-27)19-8-3-13(10-26-19)12-1-5-15(6-2-12)28-20(23,24)25/h1-10,17,27H,11H2.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol has a molecular weight of 411.78 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-2-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is sourced from PubChem (CID 118455083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).