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

C17H17ClFN — CID 69368429

IUPAC4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole
SMILESCCc1cc(Cl)c2c(c1)CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C17H17ClFN/c1-2-12-7-14-10-20(11-16(14)17(18)8-12)9-13-3-5-15(19)6-4-13/h3-8H,2,9-11H2,1H3
InChIKeyIWAQYKQPRPVQDG-UHFFFAOYSA-N
MW289.78 g/mol
LogP4.56
Rot. Bonds3

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

4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole (PubChem CID 69368429) has the molecular formula C17H17ClFN and a molecular weight of 289.78 g/mol. Its IUPAC name is 4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole
PubChem CID69368429
Molecular FormulaC17H17ClFN
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole
SMILESCCc1cc(Cl)c2c(c1)CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C17H17ClFN/c1-2-12-7-14-10-20(11-16(14)17(18)8-12)9-13-3-5-15(19)6-4-13/h3-8H,2,9-11H2,1H3
InChIKeyIWAQYKQPRPVQDG-UHFFFAOYSA-N
XLogP4.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6S,10bR)-7-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903126
(6R,10bR)-6-(2-chloro-6-fluorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282302
US10207991, Ex. Cpd. No. 4
CID 71276953
US10207991, Ex. Cpd. No. 9
CID 118282963
(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
(6S,10bR)-10-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282066
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole?
The IUPAC name of 4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole (CID 69368429) is 4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole?
The canonical SMILES for 4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole is CCc1cc(Cl)c2c(c1)CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole?
The InChIKey is IWAQYKQPRPVQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN/c1-2-12-7-14-10-20(11-16(14)17(18)8-12)9-13-3-5-15(19)6-4-13/h3-8H,2,9-11H2,1H3.
What are the key properties of 4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole?
4-chloro-6-ethyl-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole has a molecular weight of 289.78 g/mol, XLogP of 4.56, 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-fluorophenyl)methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 69368429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).