(1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol

C24H23BrFNO — CID 141118286

IUPAC(1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol
SMILESO[C@@H](CC[C@@H]1CN(c2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H23BrFNO/c25-20-11-6-18(7-12-20)24-19(16-27(24)22-4-2-1-3-5-22)10-15-23(28)17-8-13-21(26)14-9-17/h1-9,11-14,19,23-24,28H,10,15-16H2/t19-,23+,24-/m1/s1
InChIKeyIQJRSNLUZRKIRY-VEXUSMLFSA-N
MW440.36 g/mol
LogP6.28
Rot. Bonds6

About (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol

(1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol (PubChem CID 141118286) has the molecular formula C24H23BrFNO and a molecular weight of 440.36 g/mol. Its IUPAC name is (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol
PubChem CID141118286
Molecular FormulaC24H23BrFNO
Molecular Weight440.36 g/mol
Exact Mass439.09
IUPAC Name(1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol
SMILESO[C@@H](CC[C@@H]1CN(c2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H23BrFNO/c25-20-11-6-18(7-12-20)24-19(16-27(24)22-4-2-1-3-5-22)10-15-23(28)17-8-13-21(26)14-9-17/h1-9,11-14,19,23-24,28H,10,15-16H2/t19-,23+,24-/m1/s1
InChIKeyIQJRSNLUZRKIRY-VEXUSMLFSA-N
XLogP6.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.36
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol (CID 141118286) is (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol is O[C@@H](CC[C@@H]1CN(c2ccccc2)[C@@H]1c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol?
The InChIKey is IQJRSNLUZRKIRY-VEXUSMLFSA-N. The full InChI is InChI=1S/C24H23BrFNO/c25-20-11-6-18(7-12-20)24-19(16-27(24)22-4-2-1-3-5-22)10-15-23(28)17-8-13-21(26)14-9-17/h1-9,11-14,19,23-24,28H,10,15-16H2/t19-,23+,24-/m1/s1.
What are the key properties of (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol?
(1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol has a molecular weight of 440.36 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(2S,3R)-2-(4-bromophenyl)-1-phenylazetidin-3-yl]-1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 141118286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).