3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one

C21H19ClF3NO — CID 123796972

IUPAC3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one
SMILESC=C1c2ccccc2C(C(=O)CCc2cccc(C(F)(F)F)c2Cl)N1CC
InChIInChI=1S/C21H19ClF3NO/c1-3-26-13(2)15-8-4-5-9-16(15)20(26)18(27)12-11-14-7-6-10-17(19(14)22)21(23,24)25/h4-10,20H,2-3,11-12H2,1H3
InChIKeyQOTSWFHEONLBDW-UHFFFAOYSA-N
MW393.84 g/mol
LogP5.91
Rot. Bonds5

About 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one

3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one (PubChem CID 123796972) has the molecular formula C21H19ClF3NO and a molecular weight of 393.84 g/mol. Its IUPAC name is 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one
PubChem CID123796972
Molecular FormulaC21H19ClF3NO
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one
SMILESC=C1c2ccccc2C(C(=O)CCc2cccc(C(F)(F)F)c2Cl)N1CC
InChIInChI=1S/C21H19ClF3NO/c1-3-26-13(2)15-8-4-5-9-16(15)20(26)18(27)12-11-14-7-6-10-17(19(14)22)21(23,24)25/h4-10,20H,2-3,11-12H2,1H3
InChIKeyQOTSWFHEONLBDW-UHFFFAOYSA-N
XLogP5.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.84
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide
CID 59448822
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide
CID 59448823
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3H-isoindol-1-one
CID 91131762
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidene-1H-isoindole-1-carboxamide;methane
CID 158193056
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one;methane
CID 158467261
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-methylidene-1H-isoindole-1-carboxamide;methane
CID 158947271
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526586
5-Chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526594
7-Chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526613
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526637
7-Chloro-5-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526691
7-Chloro-5-fluoro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539958

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one?
The IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one (CID 123796972) is 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one?
The canonical SMILES for 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one is C=C1c2ccccc2C(C(=O)CCc2cccc(C(F)(F)F)c2Cl)N1CC.
What is the InChIKey of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one?
The InChIKey is QOTSWFHEONLBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO/c1-3-26-13(2)15-8-4-5-9-16(15)20(26)18(27)12-11-14-7-6-10-17(19(14)22)21(23,24)25/h4-10,20H,2-3,11-12H2,1H3.
What are the key properties of 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one?
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one has a molecular weight of 393.84 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one is sourced from PubChem (CID 123796972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).