2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol

C18H13F6NO2 — CID 90791787

IUPAC2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol
SMILESOc1c2c(C(F)(F)F)cc(F)cc2cn1Cc1ccc(OCC(F)F)cc1
InChIInChI=1S/C18H13F6NO2/c19-12-5-11-8-25(17(26)16(11)14(6-12)18(22,23)24)7-10-1-3-13(4-2-10)27-9-15(20)21/h1-6,8,15,26H,7,9H2
InChIKeyZXEBKOBUSCDUGT-UHFFFAOYSA-N
MW389.30 g/mol
LogP5.20
Rot. Bonds5

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

2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol (PubChem CID 90791787) has the molecular formula C18H13F6NO2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol.

Molecular Properties

Compound Name2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol
PubChem CID90791787
Molecular FormulaC18H13F6NO2
Molecular Weight389.30 g/mol
Exact Mass389.09
IUPAC Name2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol
SMILESOc1c2c(C(F)(F)F)cc(F)cc2cn1Cc1ccc(OCC(F)F)cc1
InChIInChI=1S/C18H13F6NO2/c19-12-5-11-8-25(17(26)16(11)14(6-12)18(22,23)24)7-10-1-3-13(4-2-10)27-9-15(20)21/h1-6,8,15,26H,7,9H2
InChIKeyZXEBKOBUSCDUGT-UHFFFAOYSA-N
XLogP5.20
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.30
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3,4-Bis(4-methoxyphenyl)pyrrol-1-yl]methyl]phenol
CID 137653346
4-[4-(4-Hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]phenol
CID 137655011
10-(4-fluorophenyl)-3,8-dihydro-2H-[1]benzofuro[7,6-f]isoindol-7-ol
CID 53921366
1-[1-[4-(3-Fluorophenyl)phenoxy]-4-pyridin-3-ylbutan-2-yl]pyrrole-2,5-diol
CID 53992887
6-methoxy-4-[4-(trifluoromethoxy)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54194048
1-[1-[4-(4-Fluorophenyl)phenoxy]-4-pyridin-4-ylbutan-2-yl]pyrrole-2,5-diol
CID 54439809
6-methoxy-4-[4-(trifluoromethyl)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54479502
3-[4-[4-(Difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
CID 66883919
3-[2-Methyl-4-[4-(trifluoromethoxy)phenyl]isoquinolin-2-ium-7-yl]oxypropan-1-ol
CID 66883976
2-[4-(4-Fluorophenoxy)cyclohexyl]isoindole
CID 69496210
5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
7-Methyl-5-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90690987

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol?
The IUPAC name of 2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol (CID 90791787) is 2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol.
What is the SMILES notation for 2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol?
The canonical SMILES for 2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol is Oc1c2c(C(F)(F)F)cc(F)cc2cn1Cc1ccc(OCC(F)F)cc1.
What is the InChIKey of 2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol?
The InChIKey is ZXEBKOBUSCDUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO2/c19-12-5-11-8-25(17(26)16(11)14(6-12)18(22,23)24)7-10-1-3-13(4-2-10)27-9-15(20)21/h1-6,8,15,26H,7,9H2.
What are the key properties of 2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol?
2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol has a molecular weight of 389.30 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol is sourced from PubChem (CID 90791787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).