2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol

C21H17ClF3NO — CID 90338480

IUPAC2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol
SMILESOCCc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17ClF3NO/c22-18-3-1-2-17(13-18)19-11-16(12-20(26-19)21(23,24)25)10-15-6-4-14(5-7-15)8-9-27/h1-7,11-13,27H,8-10H2
InChIKeyKLIJXYQTQIMWFK-UHFFFAOYSA-N
MW391.82 g/mol
LogP5.55
Rot. Bonds5

About 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol

2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol (PubChem CID 90338480) has the molecular formula C21H17ClF3NO and a molecular weight of 391.82 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol
PubChem CID90338480
Molecular FormulaC21H17ClF3NO
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol
SMILESOCCc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17ClF3NO/c22-18-3-1-2-17(13-18)19-11-16(12-20(26-19)21(23,24)25)10-15-6-4-14(5-7-15)8-9-27/h1-7,11-13,27H,8-10H2
InChIKeyKLIJXYQTQIMWFK-UHFFFAOYSA-N
XLogP5.55
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.82
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol (CID 90338480) is 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol is OCCc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol?
The InChIKey is KLIJXYQTQIMWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO/c22-18-3-1-2-17(13-18)19-11-16(12-20(26-19)21(23,24)25)10-15-6-4-14(5-7-15)8-9-27/h1-7,11-13,27H,8-10H2.
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol?
2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol has a molecular weight of 391.82 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridinyl]methyl]phenyl]ethanol is sourced from PubChem (CID 90338480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).