3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol

C24H23ClF3NO2 — CID 57421248

IUPAC3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
SMILESCc1cc(C(O)(C(C)c2ccc(OCCc3ccccc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C24H23ClF3NO2/c1-16-14-19(10-12-29-16)23(30,24(26,27)28)17(2)21-9-8-20(15-22(21)25)31-13-11-18-6-4-3-5-7-18/h3-10,12,14-15,17,30H,11,13H2,1-2H3
InChIKeyQCGNCQRKWBRUML-UHFFFAOYSA-N
MW449.90 g/mol
LogP6.22
Rot. Bonds7

About 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol

3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol (PubChem CID 57421248) has the molecular formula C24H23ClF3NO2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
PubChem CID57421248
Molecular FormulaC24H23ClF3NO2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
SMILESCc1cc(C(O)(C(C)c2ccc(OCCc3ccccc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C24H23ClF3NO2/c1-16-14-19(10-12-29-16)23(30,24(26,27)28)17(2)21-9-8-20(15-22(21)25)31-13-11-18-6-4-3-5-7-18/h3-10,12,14-15,17,30H,11,13H2,1-2H3
InChIKeyQCGNCQRKWBRUML-UHFFFAOYSA-N
XLogP6.22
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.90
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
The IUPAC name of 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol (CID 57421248) is 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol.
What is the SMILES notation for 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
The canonical SMILES for 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol is Cc1cc(C(O)(C(C)c2ccc(OCCc3ccccc3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
The InChIKey is QCGNCQRKWBRUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3NO2/c1-16-14-19(10-12-29-16)23(30,24(26,27)28)17(2)21-9-8-20(15-22(21)25)31-13-11-18-6-4-3-5-7-18/h3-10,12,14-15,17,30H,11,13H2,1-2H3.
What are the key properties of 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol?
3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol has a molecular weight of 449.90 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2-phenylethoxy)phenyl]-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 57421248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).