2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one

C18H15F4NO — CID 70328242

IUPAC2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1ccc(CN2Cc3cc(C(F)(F)F)cc(C)c3C2=O)cc1F
InChIInChI=1S/C18H15F4NO/c1-10-3-4-12(6-15(10)19)8-23-9-13-7-14(18(20,21)22)5-11(2)16(13)17(23)24/h3-7H,8-9H2,1-2H3
InChIKeyQMZRNVWREMLNGI-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.62
Rot. Bonds2

About 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one

2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 70328242) has the molecular formula C18H15F4NO and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID70328242
Molecular FormulaC18H15F4NO
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1ccc(CN2Cc3cc(C(F)(F)F)cc(C)c3C2=O)cc1F
InChIInChI=1S/C18H15F4NO/c1-10-3-4-12(6-15(10)19)8-23-9-13-7-14(18(20,21)22)5-11(2)16(13)17(23)24/h3-7H,8-9H2,1-2H3
InChIKeyQMZRNVWREMLNGI-UHFFFAOYSA-N
XLogP4.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one (CID 70328242) is 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one is Cc1ccc(CN2Cc3cc(C(F)(F)F)cc(C)c3C2=O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is QMZRNVWREMLNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO/c1-10-3-4-12(6-15(10)19)8-23-9-13-7-14(18(20,21)22)5-11(2)16(13)17(23)24/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one?
2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 337.32 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 70328242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).