2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one

C18H15F4NO — CID 66873069

IUPAC2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one
SMILESCCc1ccc(CN2C(=O)c3c(C)cc(F)c(F)c3C2(F)F)cc1
InChIInChI=1S/C18H15F4NO/c1-3-11-4-6-12(7-5-11)9-23-17(24)14-10(2)8-13(19)16(20)15(14)18(23,21)22/h4-8H,3,9H2,1-2H3
InChIKeyZICISAJMWKDNTJ-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.54
Rot. Bonds3

About 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one

2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one (PubChem CID 66873069) has the molecular formula C18H15F4NO and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one
PubChem CID66873069
Molecular FormulaC18H15F4NO
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one
SMILESCCc1ccc(CN2C(=O)c3c(C)cc(F)c(F)c3C2(F)F)cc1
InChIInChI=1S/C18H15F4NO/c1-3-11-4-6-12(7-5-11)9-23-17(24)14-10(2)8-13(19)16(20)15(14)18(23,21)22/h4-8H,3,9H2,1-2H3
InChIKeyZICISAJMWKDNTJ-UHFFFAOYSA-N
XLogP4.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one (CID 66873069) is 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one is CCc1ccc(CN2C(=O)c3c(C)cc(F)c(F)c3C2(F)F)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one?
The InChIKey is ZICISAJMWKDNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO/c1-3-11-4-6-12(7-5-11)9-23-17(24)14-10(2)8-13(19)16(20)15(14)18(23,21)22/h4-8H,3,9H2,1-2H3.
What are the key properties of 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one?
2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one has a molecular weight of 337.32 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one is sourced from PubChem (CID 66873069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).