5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol

C17H13ClF3NO2 — CID 91218090

IUPAC5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
SMILESCOc1ccc(Cn2cc3cc(Cl)cc(C(F)(F)F)c3c2O)cc1
InChIInChI=1S/C17H13ClF3NO2/c1-24-13-4-2-10(3-5-13)8-22-9-11-6-12(18)7-14(17(19,20)21)15(11)16(22)23/h2-7,9,23H,8H2,1H3
InChIKeySPGAFACCRPIIJY-UHFFFAOYSA-N
MW355.74 g/mol
LogP5.08
Rot. Bonds3

About 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol

5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol (PubChem CID 91218090) has the molecular formula C17H13ClF3NO2 and a molecular weight of 355.74 g/mol. Its IUPAC name is 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol.

Molecular Properties

Compound Name5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
PubChem CID91218090
Molecular FormulaC17H13ClF3NO2
Molecular Weight355.74 g/mol
Exact Mass355.06
IUPAC Name5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
SMILESCOc1ccc(Cn2cc3cc(Cl)cc(C(F)(F)F)c3c2O)cc1
InChIInChI=1S/C17H13ClF3NO2/c1-24-13-4-2-10(3-5-13)8-22-9-11-6-12(18)7-14(17(19,20)21)15(11)16(22)23/h2-7,9,23H,8H2,1H3
InChIKeySPGAFACCRPIIJY-UHFFFAOYSA-N
XLogP5.08
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
5-Methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90710239
7-Methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90714114
7-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90724446
5-Chloro-2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90735585
7-Chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90754498
5-(2-Fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90755250
7-Chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90762498
7-Methyl-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90770150
5,7-Dichloro-2-[[4-(difluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90781008

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol?
The IUPAC name of 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol (CID 91218090) is 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol.
What is the SMILES notation for 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol?
The canonical SMILES for 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol is COc1ccc(Cn2cc3cc(Cl)cc(C(F)(F)F)c3c2O)cc1.
What is the InChIKey of 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol?
The InChIKey is SPGAFACCRPIIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO2/c1-24-13-4-2-10(3-5-13)8-22-9-11-6-12(18)7-14(17(19,20)21)15(11)16(22)23/h2-7,9,23H,8H2,1H3.
What are the key properties of 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol?
5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol has a molecular weight of 355.74 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol is sourced from PubChem (CID 91218090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).