7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C16H10ClF4NO2 — CID 90762498

IUPAC7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESOc1c2c(Cl)c(F)ccc2cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H10ClF4NO2/c17-14-12(18)6-3-10-8-22(15(23)13(10)14)7-9-1-4-11(5-2-9)24-16(19,20)21/h1-6,8,23H,7H2
InChIKeyKSSPVCCAGOPJES-UHFFFAOYSA-N
MW359.71 g/mol
LogP5.09
Rot. Bonds3

About 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90762498) has the molecular formula C16H10ClF4NO2 and a molecular weight of 359.71 g/mol. Its IUPAC name is 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90762498
Molecular FormulaC16H10ClF4NO2
Molecular Weight359.71 g/mol
Exact Mass359.03
IUPAC Name7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESOc1c2c(Cl)c(F)ccc2cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H10ClF4NO2/c17-14-12(18)6-3-10-8-22(15(23)13(10)14)7-9-1-4-11(5-2-9)24-16(19,20)21/h1-6,8,23H,7H2
InChIKeyKSSPVCCAGOPJES-UHFFFAOYSA-N
XLogP5.09
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.71
LogP ≤ 55.09
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-[3-[4-(4-Fluorophenoxy)phenyl]propyl]-7-iodoisoindol-1-ol
CID 90701761
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-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
2-[[4-(2,2-Difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol
CID 90791787

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90762498) is 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Oc1c2c(Cl)c(F)ccc2cn1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is KSSPVCCAGOPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4NO2/c17-14-12(18)6-3-10-8-22(15(23)13(10)14)7-9-1-4-11(5-2-9)24-16(19,20)21/h1-6,8,23H,7H2.
What are the key properties of 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 359.71 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90762498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).