3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile

C22H20ClF3N2O — CID 145058642

IUPAC3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile
SMILESCCC(c1cccc2c1CN(C(=O)Cc1c(Cl)cccc1C#N)C2C)C(F)(F)F
InChIInChI=1S/C22H20ClF3N2O/c1-3-19(22(24,25)26)16-8-5-7-15-13(2)28(12-18(15)16)21(29)10-17-14(11-27)6-4-9-20(17)23/h4-9,13,19H,3,10,12H2,1-2H3
InChIKeyGIPKYHNWTQDSBN-UHFFFAOYSA-N
MW420.86 g/mol
LogP5.91
Rot. Bonds4

About 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile

3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile (PubChem CID 145058642) has the molecular formula C22H20ClF3N2O and a molecular weight of 420.86 g/mol. Its IUPAC name is 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile
PubChem CID145058642
Molecular FormulaC22H20ClF3N2O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile
SMILESCCC(c1cccc2c1CN(C(=O)Cc1c(Cl)cccc1C#N)C2C)C(F)(F)F
InChIInChI=1S/C22H20ClF3N2O/c1-3-19(22(24,25)26)16-8-5-7-15-13(2)28(12-18(15)16)21(29)10-17-14(11-27)6-4-9-20(17)23/h4-9,13,19H,3,10,12H2,1-2H3
InChIKeyGIPKYHNWTQDSBN-UHFFFAOYSA-N
XLogP5.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(2-Chlorophenyl)-1-[2-(3-methylphenyl)pyrrolidin-1-YL]ethan-1-one
CID 50747369
2-(3-Chlorophenyl)-1-[2-(3-methylphenyl)pyrrolidin-1-YL]ethan-1-one
CID 50747380
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CID 11691985
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7-Chloro-5-ethyl-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
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2-[(4-chlorophenyl)methyl]-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile
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7-chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]-3H-isoindol-1-one
CID 57949640
2-benzyl-5-chloro-7-(trifluoromethyl)-3H-isoindol-1-one
CID 57949707
4-[(4-chloro-6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile (CID 145058642) is 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile is CCC(c1cccc2c1CN(C(=O)Cc1c(Cl)cccc1C#N)C2C)C(F)(F)F.
What is the InChIKey of 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile?
The InChIKey is GIPKYHNWTQDSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O/c1-3-19(22(24,25)26)16-8-5-7-15-13(2)28(12-18(15)16)21(29)10-17-14(11-27)6-4-9-20(17)23/h4-9,13,19H,3,10,12H2,1-2H3.
What are the key properties of 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile?
3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile has a molecular weight of 420.86 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 145058642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).