4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole

C18H17ClF3N — CID 90803321

IUPAC4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESCCc1cc(Cl)c2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H17ClF3N/c1-2-12-7-14-10-23(11-16(14)17(19)8-12)9-13-3-5-15(6-4-13)18(20,21)22/h3-8H,2,9-11H2,1H3
InChIKeyCLOJEUZNQSNQCM-UHFFFAOYSA-N
MW339.79 g/mol
LogP5.44
Rot. Bonds3

About 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole

4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (PubChem CID 90803321) has the molecular formula C18H17ClF3N and a molecular weight of 339.79 g/mol. Its IUPAC name is 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
PubChem CID90803321
Molecular FormulaC18H17ClF3N
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESCCc1cc(Cl)c2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H17ClF3N/c1-2-12-7-14-10-23(11-16(14)17(19)8-12)9-13-3-5-15(6-4-13)18(20,21)22/h3-8H,2,9-11H2,1H3
InChIKeyCLOJEUZNQSNQCM-UHFFFAOYSA-N
XLogP5.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.79
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6S)-9-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282037
US10207991, Ex. Cpd. No. 4
CID 71276953
(6S,10bR)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903173
(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54585657
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-methyl-1,3-dihydroisoindole
CID 117784385
1-(3-chloro-4-phenylphenyl)-N,N-dimethylmethanamine
CID 145968080
5-(2-chloro-3-phenylphenyl)-2,3-dihydro-1H-isoindole
CID 178305184
4-chloro-2,2-diethyl-9-(prop-1-en-2-yl)-2,3-dihydro-1H-benzo[f]isoindolium
CID 939785
1-[[3-(3-Chlorophenyl)phenyl]methyl]pyrrolidine
CID 163391630
1-[[4-Chloro-3-(2-methylphenyl)phenyl]methyl]pyrrolidine
CID 163391633
1-[(4-Chloro-3-phenylphenyl)methyl]pyrrolidine
CID 163391634
1-[[4-Chloro-3-(4-methylphenyl)phenyl]methyl]pyrrolidine
CID 163391646

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The IUPAC name of 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (CID 90803321) is 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The canonical SMILES for 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is CCc1cc(Cl)c2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The InChIKey is CLOJEUZNQSNQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N/c1-2-12-7-14-10-23(11-16(14)17(19)8-12)9-13-3-5-15(6-4-13)18(20,21)22/h3-8H,2,9-11H2,1H3.
What are the key properties of 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole has a molecular weight of 339.79 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 90803321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).