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

C18H15F4NO — CID 143187868

IUPAC7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESCCc1cc(F)cc2c1C(=O)N(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H15F4NO/c1-2-12-7-15(19)8-13-10-23(17(24)16(12)13)9-11-3-5-14(6-4-11)18(20,21)22/h3-8H,2,9-10H2,1H3
InChIKeyRRHRGPDPUIJOLH-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.56
Rot. Bonds3

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

7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 143187868) has the molecular formula C18H15F4NO and a molecular weight of 337.32 g/mol. Its IUPAC name is 7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID143187868
Molecular FormulaC18H15F4NO
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
SMILESCCc1cc(F)cc2c1C(=O)N(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H15F4NO/c1-2-12-7-15(19)8-13-10-23(17(24)16(12)13)9-11-3-5-14(6-4-11)18(20,21)22/h3-8H,2,9-10H2,1H3
InChIKeyRRHRGPDPUIJOLH-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Naphthalen-2-yl(pyrrolidin-1-yl)methanone
CID 795353
2-Benzylisoindolin-1-one
CID 1485883
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659
N-(3-Phenylallyl)phthalimide
CID 5389074
2-Methyl-2,3-dihydro-1H-isoindol-1-one
CID 220657
N-phenethyl phthalimide
CID 348641
2-(1-phenylpropan-2-yl)-1H-isoindole-1,3(2H)-dione
CID 2912769
2-[(2-Fluorophenyl)methyl]isoindole-1,3-dione
CID 7688293
Benzylphthalimide
CID 75059
(2,5-Dihydro-1h-Pyrrol-1-Yl)(2',6-Dimethyl[1,1'-Biphenyl]-3-Yl)methanone
CID 119057480
2-[2-(2,5-Dimethyl-phenyl)-2-oxo-ethyl]-2,3-dihydro-isoindol-1-one
CID 766181

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one (CID 143187868) is 7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is CCc1cc(F)cc2c1C(=O)N(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is RRHRGPDPUIJOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO/c1-2-12-7-15(19)8-13-10-23(17(24)16(12)13)9-11-3-5-14(6-4-11)18(20,21)22/h3-8H,2,9-10H2,1H3.
What are the key properties of 7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one?
7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 337.32 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 143187868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).