7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C17H14F3NO2 — CID 70327949

IUPAC7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cccc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C17H14F3NO2/c1-11-3-2-4-13-10-21(16(22)15(11)13)9-12-5-7-14(8-6-12)23-17(18,19)20/h2-8H,9-10H2,1H3
InChIKeyWZVDSQQFRJASSK-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.05
Rot. Bonds3

About 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 70327949) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
PubChem CID70327949
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
SMILESCc1cccc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C17H14F3NO2/c1-11-3-2-4-13-10-21(16(22)15(11)13)9-12-5-7-14(8-6-12)23-17(18,19)20/h2-8H,9-10H2,1H3
InChIKeyWZVDSQQFRJASSK-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 118377538
5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 69367191
5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252143
7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11626369
4-[[7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]methyl]piperidine-1-carbaldehyde
CID 173066215
7-methyl-5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11511978
5-[6-(dimethylamino)-2-methyl-3-pyridinyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67250108
7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252653
5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 142721652
2-[[3-(2-methoxyphenoxy)phenyl]methyl]-7-methyl-3H-isoindol-1-one
CID 59512231

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 70327949) is 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is Cc1cccc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is WZVDSQQFRJASSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c1-11-3-2-4-13-10-21(16(22)15(11)13)9-12-5-7-14(8-6-12)23-17(18,19)20/h2-8H,9-10H2,1H3.
What are the key properties of 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 321.30 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 70327949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).