1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one

C18H16F3NO2 — CID 146286972

IUPAC1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(-c3ccccc3OC(F)(F)F)cc2C1
InChIInChI=1S/C18H16F3NO2/c1-2-17(23)22-10-13-8-7-12(9-14(13)11-22)15-5-3-4-6-16(15)24-18(19,20)21/h3-9H,2,10-11H2,1H3
InChIKeyVEUUIZCRRNAVLP-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.50
Rot. Bonds3

About 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one

1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 146286972) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID146286972
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCCC(=O)N1Cc2ccc(-c3ccccc3OC(F)(F)F)cc2C1
InChIInChI=1S/C18H16F3NO2/c1-2-17(23)22-10-13-8-7-12(9-14(13)11-22)15-5-3-4-6-16(15)24-18(19,20)21/h3-9H,2,10-11H2,1H3
InChIKeyVEUUIZCRRNAVLP-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-hydroxy-5-[2-(trifluoromethoxy)phenyl]benzoate
CID 134633451
ethyl 2-hydroxy-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134633108
6-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-naphthalen-1-one
CID 169410326
2-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 118803810
2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353
4-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 134627368
[2,2-dimethyl-5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroinden-1-yl] carbamate
CID 175296610
ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175004873
5-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoic acid
CID 118831979
2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
CID 172654697

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one (CID 146286972) is 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one is CCC(=O)N1Cc2ccc(-c3ccccc3OC(F)(F)F)cc2C1.
What is the InChIKey of 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is VEUUIZCRRNAVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-2-17(23)22-10-13-8-7-12(9-14(13)11-22)15-5-3-4-6-16(15)24-18(19,20)21/h3-9H,2,10-11H2,1H3.
What are the key properties of 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one?
1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 335.33 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 146286972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).