1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

C24H16F7NO2 — CID 89376469

IUPAC1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)(c1ccc2c(c1)C=NC2c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C24H16F7NO2/c25-18-6-1-14(2-7-18)21-20-10-5-17(11-15(20)12-32-21)22(33,24(29,30)31)13-34-19-8-3-16(4-9-19)23(26,27)28/h1-12,21,33H,13H2
InChIKeyIHLBEVFCQSMAES-UHFFFAOYSA-N
MW483.38 g/mol
LogP6.20
Rot. Bonds5

About 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol

1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 89376469) has the molecular formula C24H16F7NO2 and a molecular weight of 483.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID89376469
Molecular FormulaC24H16F7NO2
Molecular Weight483.38 g/mol
Exact Mass483.11
IUPAC Name1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(C(F)(F)F)cc1)(c1ccc2c(c1)C=NC2c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C24H16F7NO2/c25-18-6-1-14(2-7-18)21-20-10-5-17(11-15(20)12-32-21)22(33,24(29,30)31)13-34-19-8-3-16(4-9-19)23(26,27)28/h1-12,21,33H,13H2
InChIKeyIHLBEVFCQSMAES-UHFFFAOYSA-N
XLogP6.20
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.38
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 89376469) is 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is OC(COc1ccc(C(F)(F)F)cc1)(c1ccc2c(c1)C=NC2c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is IHLBEVFCQSMAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F7NO2/c25-18-6-1-14(2-7-18)21-20-10-5-17(11-15(20)12-32-21)22(33,24(29,30)31)13-34-19-8-3-16(4-9-19)23(26,27)28/h1-12,21,33H,13H2.
What are the key properties of 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 483.38 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 89376469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).