4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane

C20H21F6NO — CID 156742549

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane
SMILESCC.CN1Cc2cccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C18H15F6NO.C2H6/c1-25-8-12-3-2-4-16(15(12)9-25)26-10-11-5-13(17(19,20)21)7-14(6-11)18(22,23)24;1-2/h2-7H,8-10H2,1H3;1-2H3
InChIKeyRTVFNXYSEGKCNN-UHFFFAOYSA-N
MW405.38 g/mol
LogP6.27
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane (PubChem CID 156742549) has the molecular formula C20H21F6NO and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane
PubChem CID156742549
Molecular FormulaC20H21F6NO
Molecular Weight405.38 g/mol
Exact Mass405.15
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane
SMILESCC.CN1Cc2cccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C18H15F6NO.C2H6/c1-25-8-12-3-2-4-16(15(12)9-25)26-10-11-5-13(17(19,20)21)7-14(6-11)18(22,23)24;1-2/h2-7H,8-10H2,1H3;1-2H3
InChIKeyRTVFNXYSEGKCNN-UHFFFAOYSA-N
XLogP6.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane (CID 156742549) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane is CC.CN1Cc2cccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane?
The InChIKey is RTVFNXYSEGKCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO.C2H6/c1-25-8-12-3-2-4-16(15(12)9-25)26-10-11-5-13(17(19,20)21)7-14(6-11)18(22,23)24;1-2/h2-7H,8-10H2,1H3;1-2H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane has a molecular weight of 405.38 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane is sourced from PubChem (CID 156742549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).