2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole

C19H18Cl2F3N — CID 71276953

IUPAC2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole
SMILESC[C@H](CCc1ccc(Cl)c(Cl)c1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C19H18Cl2F3N/c1-12(2-3-13-4-7-17(20)18(21)8-13)25-10-14-5-6-16(19(22,23)24)9-15(14)11-25/h4-9,12H,2-3,10-11H2,1H3/t12-/m1/s1
InChIKeyPSSRUTSUVLVFTJ-GFCCVEGCSA-N
MW388.26 g/mol
LogP6.35
Rot. Bonds4

About 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole

2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole (PubChem CID 71276953) has the molecular formula C19H18Cl2F3N and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole
PubChem CID71276953
Molecular FormulaC19H18Cl2F3N
Molecular Weight388.26 g/mol
Exact Mass387.08
IUPAC Name2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole
SMILESC[C@H](CCc1ccc(Cl)c(Cl)c1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C19H18Cl2F3N/c1-12(2-3-13-4-7-17(20)18(21)8-13)25-10-14-5-6-16(19(22,23)24)9-15(14)11-25/h4-9,12H,2-3,10-11H2,1H3/t12-/m1/s1
InChIKeyPSSRUTSUVLVFTJ-GFCCVEGCSA-N
XLogP6.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.26
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(6S,10bR)-6-(3,4-dichlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13646516
6-(3,4-Dichloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 44384230
Isoindoline derivative 3
CID 118282967
(6S,10bS)-6-(3,4-dichlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13646512
(6S)-9-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282037
(2-(3,4-dichlorobenzyl)phenyl)-N,N-dimethylmethanamine
CID 44568653
US10207991, Ex. Cpd. No. 9
CID 118282963
5,6-Dichloro-1,3-diphenyl-2,3-dihydro-1H-isoindole
CID 44360698
US10207991, Ex. Cpd. No. 5
CID 71276955
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-methyl-1,3-dihydroisoindole
CID 117784385
US10207991, Ex. Cpd. No. 18
CID 118282959
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-1,3-dihydrobenzo[e]isoindole
CID 129155673

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole?
The IUPAC name of 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole (CID 71276953) is 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole is C[C@H](CCc1ccc(Cl)c(Cl)c1)N1Cc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole?
The InChIKey is PSSRUTSUVLVFTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18Cl2F3N/c1-12(2-3-13-4-7-17(20)18(21)8-13)25-10-14-5-6-16(19(22,23)24)9-15(14)11-25/h4-9,12H,2-3,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole?
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole has a molecular weight of 388.26 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole is sourced from PubChem (CID 71276953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).