2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol

C18H15F4NO — CID 91460333

IUPAC2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol
SMILESCCc1ccc(Cn2cc3cc(F)cc(C(F)(F)F)c3c2O)cc1
InChIInChI=1S/C18H15F4NO/c1-2-11-3-5-12(6-4-11)9-23-10-13-7-14(19)8-15(18(20,21)22)16(13)17(23)24/h3-8,10,24H,2,9H2,1H3
InChIKeySBWNKZDJCNNLST-UHFFFAOYSA-N
MW337.32 g/mol
LogP5.12
Rot. Bonds3

About 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol

2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol (PubChem CID 91460333) has the molecular formula C18H15F4NO and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol
PubChem CID91460333
Molecular FormulaC18H15F4NO
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol
SMILESCCc1ccc(Cn2cc3cc(F)cc(C(F)(F)F)c3c2O)cc1
InChIInChI=1S/C18H15F4NO/c1-2-11-3-5-12(6-4-11)9-23-10-13-7-14(19)8-15(18(20,21)22)16(13)17(23)24/h3-8,10,24H,2,9H2,1H3
InChIKeySBWNKZDJCNNLST-UHFFFAOYSA-N
XLogP5.12
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.32
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-4,9-dihydrobenzo[f]isoindole-1,3-diol
CID 54064308
6-fluoro-2H-isoindol-1-ol
CID 54270389
4-fluoro-2H-isoindol-1-ol
CID 54413322
4-(6-Ethyl-4-methylindol-1-yl)-2-fluorophenol
CID 68199547
2,2,2-Trifluoro-1-[4-(3-isoindol-2-ylpropyl)phenyl]ethanol
CID 69620548
(1-Benzyl-3-fluoro-7-methylindol-6-yl)methanol
CID 90133255
[1-[(2,6-Difluorophenyl)methyl]-7-methylindol-6-yl]methanol
CID 90133292
[1-[(3,4-Difluorophenyl)methyl]-7-methylindol-6-yl]methanol
CID 90133300
[1-[(2,4-Difluorophenyl)methyl]-7-methylindol-6-yl]methanol
CID 90133506
[1-[(3,5-Difluorophenyl)methyl]-7-methylindol-6-yl]methanol
CID 90133681
5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-methylisoindol-1-ol
CID 90687564

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol (CID 91460333) is 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol is CCc1ccc(Cn2cc3cc(F)cc(C(F)(F)F)c3c2O)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol?
The InChIKey is SBWNKZDJCNNLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO/c1-2-11-3-5-12(6-4-11)9-23-10-13-7-14(19)8-15(18(20,21)22)16(13)17(23)24/h3-8,10,24H,2,9H2,1H3.
What are the key properties of 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol?
2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol has a molecular weight of 337.32 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol is sourced from PubChem (CID 91460333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).