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

C18H18Cl2FN — CID 118282963

IUPAC2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole
SMILESC[C@H](CCc1ccc(Cl)c(Cl)c1)N1Cc2cccc(F)c2C1
InChIInChI=1S/C18H18Cl2FN/c1-12(5-6-13-7-8-16(19)17(20)9-13)22-10-14-3-2-4-18(21)15(14)11-22/h2-4,7-9,12H,5-6,10-11H2,1H3/t12-/m1/s1
InChIKeyZIDKNUHPKSUTKP-GFCCVEGCSA-N
MW338.25 g/mol
LogP5.47
Rot. Bonds4

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

2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole (PubChem CID 118282963) has the molecular formula C18H18Cl2FN and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole
PubChem CID118282963
Molecular FormulaC18H18Cl2FN
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole
SMILESC[C@H](CCc1ccc(Cl)c(Cl)c1)N1Cc2cccc(F)c2C1
InChIInChI=1S/C18H18Cl2FN/c1-12(5-6-13-7-8-16(19)17(20)9-13)22-10-14-3-2-4-18(21)15(14)11-22/h2-4,7-9,12H,5-6,10-11H2,1H3/t12-/m1/s1
InChIKeyZIDKNUHPKSUTKP-GFCCVEGCSA-N
XLogP5.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.25
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[3-(3,4-Dichloro-phenyl)-indan-1-yl]-dimethyl-amine
CID 9796539
[3-(3,4-Dichloro-phenyl)-indan-1-yl]-ethyl-amine;chloride
CID 9884474
(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
3-(3,4-dichlorophenyl)-N,N-diethyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260266
3-(3,4-dichlorophenyl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260271
9-Chloro-6-(4-chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13202973
(3aR,7aS)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 46701088
(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-methyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 46701089
(3aR,7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 46701090
(3aS,7aR)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 46701091
3-(3,4-dichlorophenyl)-N,N-dimethyl-3-pyrrolidin-1-ylpropan-1-amine
CID 54766009

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole?
The IUPAC name of 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole (CID 118282963) is 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole.
What is the SMILES notation for 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole?
The canonical SMILES for 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole is C[C@H](CCc1ccc(Cl)c(Cl)c1)N1Cc2cccc(F)c2C1.
What is the InChIKey of 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole?
The InChIKey is ZIDKNUHPKSUTKP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18Cl2FN/c1-12(5-6-13-7-8-16(19)17(20)9-13)22-10-14-3-2-4-18(21)15(14)11-22/h2-4,7-9,12H,5-6,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole?
2-[(2R)-4-(3,4-dichlorophenyl)butan-2-yl]-4-fluoro-1,3-dihydroisoindole has a molecular weight of 338.25 g/mol, XLogP of 5.47, 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]-4-fluoro-1,3-dihydroisoindole is sourced from PubChem (CID 118282963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).