1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol

C21H15Cl2F4NO2 — CID 24753777

IUPAC1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESOC(c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1)C(F)(F)F
InChIInChI=1S/C21H15Cl2F4NO2/c22-14-6-7-19(30-11-12-4-5-15(23)10-17(12)24)13(8-14)9-16-2-1-3-18(28-16)20(29)21(25,26)27/h1-8,10,20,29H,9,11H2
InChIKeyKOZQIFZERQRWOP-UHFFFAOYSA-N
MW460.25 g/mol
LogP6.29
Rot. Bonds6

About 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol

1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 24753777) has the molecular formula C21H15Cl2F4NO2 and a molecular weight of 460.25 g/mol. Its IUPAC name is 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID24753777
Molecular FormulaC21H15Cl2F4NO2
Molecular Weight460.25 g/mol
Exact Mass459.04
IUPAC Name1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESOC(c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1)C(F)(F)F
InChIInChI=1S/C21H15Cl2F4NO2/c22-14-6-7-19(30-11-12-4-5-15(23)10-17(12)24)13(8-14)9-16-2-1-3-18(28-16)20(29)21(25,26)27/h1-8,10,20,29H,9,11H2
InChIKeyKOZQIFZERQRWOP-UHFFFAOYSA-N
XLogP6.29
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.25
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol (CID 24753777) is 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol is OC(c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1)C(F)(F)F.
What is the InChIKey of 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is KOZQIFZERQRWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F4NO2/c22-14-6-7-19(30-11-12-4-5-15(23)10-17(12)24)13(8-14)9-16-2-1-3-18(28-16)20(29)21(25,26)27/h1-8,10,20,29H,9,11H2.
What are the key properties of 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol?
1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 460.25 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 24753777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).