(2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol

C21H19ClFNO2 — CID 57007713

IUPAC(2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol
SMILESO[C@@H](CCc1cccnc1)COc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClFNO2/c22-20-12-17(6-10-21(20)23)16-4-8-19(9-5-16)26-14-18(25)7-3-15-2-1-11-24-13-15/h1-2,4-6,8-13,18,25H,3,7,14H2/t18-/m0/s1
InChIKeyCEKZUJSMKIQUHB-SFHVURJKSA-N
MW371.84 g/mol
LogP4.91
Rot. Bonds7

About (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol

(2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol (PubChem CID 57007713) has the molecular formula C21H19ClFNO2 and a molecular weight of 371.84 g/mol. Its IUPAC name is (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol
PubChem CID57007713
Molecular FormulaC21H19ClFNO2
Molecular Weight371.84 g/mol
Exact Mass371.11
IUPAC Name(2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol
SMILESO[C@@H](CCc1cccnc1)COc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H19ClFNO2/c22-20-12-17(6-10-21(20)23)16-4-8-19(9-5-16)26-14-18(25)7-3-15-2-1-11-24-13-15/h1-2,4-6,8-13,18,25H,3,7,14H2/t18-/m0/s1
InChIKeyCEKZUJSMKIQUHB-SFHVURJKSA-N
XLogP4.91
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol?
The IUPAC name of (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol (CID 57007713) is (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol is O[C@@H](CCc1cccnc1)COc1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol?
The InChIKey is CEKZUJSMKIQUHB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19ClFNO2/c22-20-12-17(6-10-21(20)23)16-4-8-19(9-5-16)26-14-18(25)7-3-15-2-1-11-24-13-15/h1-2,4-6,8-13,18,25H,3,7,14H2/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol?
(2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol has a molecular weight of 371.84 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chloro-4-fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-ol is sourced from PubChem (CID 57007713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).