7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol

C17H12ClF4NO2 — CID 90998466

IUPAC7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol
SMILESCC(c1ccc(OC(F)(F)F)cc1)n1cc2cc(F)cc(Cl)c2c1O
InChIInChI=1S/C17H12ClF4NO2/c1-9(10-2-4-13(5-3-10)25-17(20,21)22)23-8-11-6-12(19)7-14(18)15(11)16(23)24/h2-9,24H,1H3
InChIKeyOABJXXQHGCUZBE-UHFFFAOYSA-N
MW373.73 g/mol
LogP5.65
Rot. Bonds3

About 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol

7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol (PubChem CID 90998466) has the molecular formula C17H12ClF4NO2 and a molecular weight of 373.73 g/mol. Its IUPAC name is 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol
PubChem CID90998466
Molecular FormulaC17H12ClF4NO2
Molecular Weight373.73 g/mol
Exact Mass373.05
IUPAC Name7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol
SMILESCC(c1ccc(OC(F)(F)F)cc1)n1cc2cc(F)cc(Cl)c2c1O
InChIInChI=1S/C17H12ClF4NO2/c1-9(10-2-4-13(5-3-10)25-17(20,21)22)23-8-11-6-12(19)7-14(18)15(11)16(23)24/h2-9,24H,1H3
InChIKeyOABJXXQHGCUZBE-UHFFFAOYSA-N
XLogP5.65
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.73
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
7-Chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90762498
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
4-[[4-[[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 90795045
5-Fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
CID 90808002
2-[[4-[4-(Trifluoromethyl)phenoxy]phenyl]methyl]isoindol-1-ol
CID 90821580
5-Fluoro-7-methyl-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol
CID 90823715
7-Chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90835369

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol (CID 90998466) is 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol is CC(c1ccc(OC(F)(F)F)cc1)n1cc2cc(F)cc(Cl)c2c1O.
What is the InChIKey of 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol?
The InChIKey is OABJXXQHGCUZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4NO2/c1-9(10-2-4-13(5-3-10)25-17(20,21)22)23-8-11-6-12(19)7-14(18)15(11)16(23)24/h2-9,24H,1H3.
What are the key properties of 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol?
7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol has a molecular weight of 373.73 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-fluoro-2-[1-[4-(trifluoromethoxy)phenyl]ethyl]isoindol-1-ol is sourced from PubChem (CID 90998466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).