tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate

C20H19ClF3NO2 — CID 146279651

IUPACtert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3cccc(Cl)c3C(F)(F)F)cc2C1
InChIInChI=1S/C20H19ClF3NO2/c1-19(2,3)27-18(26)25-10-13-8-7-12(9-14(13)11-25)15-5-4-6-16(21)17(15)20(22,23)24/h4-9H,10-11H2,1-3H3
InChIKeyAUDUCBVZXPGXCY-UHFFFAOYSA-N
MW397.82 g/mol
LogP6.28
Rot. Bonds1

About tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146279651) has the molecular formula C20H19ClF3NO2 and a molecular weight of 397.82 g/mol. Its IUPAC name is tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID146279651
Molecular FormulaC20H19ClF3NO2
Molecular Weight397.82 g/mol
Exact Mass397.11
IUPAC Nametert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3cccc(Cl)c3C(F)(F)F)cc2C1
InChIInChI=1S/C20H19ClF3NO2/c1-19(2,3)27-18(26)25-10-13-8-7-12(9-14(13)11-25)15-5-4-6-16(21)17(15)20(22,23)24/h4-9H,10-11H2,1-3H3
InChIKeyAUDUCBVZXPGXCY-UHFFFAOYSA-N
XLogP6.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.82
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 5-(chloromethyl)-2,3-dihydro-1H-isoindole-2-carboxylate
CID 138991165
5-(2,2,2-Trifluoro-ethyl)-1,3-dihydro-isoindole-2-carboxylic acid tert-butyl Ester
CID 57753244
5-Trifluoromethyl-6-vinyl-1,3-dihydro-isoindole-2-carboxylic acid tert-butyl ester
CID 57753396
5-(2,2-Difluoro-vinyl)-1,3-dihydro-isoindole-2-carboxylic acid tert-butyl Ester
CID 57753432
5-Ethyl-6-trifluoromethyl-1,3-dihydro-isoindole-2-carboxylic acid tert-butyl ester
CID 57753572
ethyl (4aS,9bR)-8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate
CID 68499232
Ethyl 8-[2-chloro-4-(trifluoromethyl)phenyl]-6-methyl-1,3,4,4a,5,9b-hexahydroindeno[1,2-c]pyridine-2-carboxylate
CID 68499234
4-Chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole
CID 69368429
cis-6-(2-Chloro-4-trifluoromethyl-phenyl)-8-methyl-1,2,4,4a,9,9a-hexahydro-3-aza-fluorene-3-carboxylic acid ethyl ester
CID 86611063
4-Chloro-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 90803321
tert-butyl 8-(2-chloro-6-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912653
Tert-butyl 4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carboxylate
CID 117912660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate (CID 146279651) is tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(-c3cccc(Cl)c3C(F)(F)F)cc2C1.
What is the InChIKey of tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is AUDUCBVZXPGXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO2/c1-19(2,3)27-18(26)25-10-13-8-7-12(9-14(13)11-25)15-5-4-6-16(21)17(15)20(22,23)24/h4-9H,10-11H2,1-3H3.
What are the key properties of tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 397.82 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-chloro-2-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146279651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).