1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol

C24H23ClF3NO2 — CID 118443462

IUPAC1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cccnc1)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C24H23ClF3NO2/c1-22(2,3)24(30,18-5-4-12-29-14-18)20-11-8-17(13-21(20)25)16-6-9-19(10-7-16)31-15-23(26,27)28/h4-14,30H,15H2,1-3H3
InChIKeyBAXHFILXEMNJBR-UHFFFAOYSA-N
MW449.90 g/mol
LogP6.63
Rot. Bonds5

About 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol

1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol (PubChem CID 118443462) has the molecular formula C24H23ClF3NO2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol.

Molecular Properties

Compound Name1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
PubChem CID118443462
Molecular FormulaC24H23ClF3NO2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
SMILESCC(C)(C)C(O)(c1cccnc1)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C24H23ClF3NO2/c1-22(2,3)24(30,18-5-4-12-29-14-18)20-11-8-17(13-21(20)25)16-6-9-19(10-7-16)31-15-23(26,27)28/h4-14,30H,15H2,1-3H3
InChIKeyBAXHFILXEMNJBR-UHFFFAOYSA-N
XLogP6.63
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol?
The IUPAC name of 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol (CID 118443462) is 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol.
What is the SMILES notation for 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol?
The canonical SMILES for 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol is CC(C)(C)C(O)(c1cccnc1)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol?
The InChIKey is BAXHFILXEMNJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3NO2/c1-22(2,3)24(30,18-5-4-12-29-14-18)20-11-8-17(13-21(20)25)16-6-9-19(10-7-16)31-15-23(26,27)28/h4-14,30H,15H2,1-3H3.
What are the key properties of 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol?
1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol has a molecular weight of 449.90 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol is sourced from PubChem (CID 118443462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).