(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride

C14H18Cl3N — CID 22860308

IUPAC(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride
SMILESCl.Clc1ccc([C@H]2CCC[C@H]3CNC[C@H]32)cc1Cl
InChIInChI=1S/C14H17Cl2N.ClH/c15-13-5-4-9(6-14(13)16)11-3-1-2-10-7-17-8-12(10)11;/h4-6,10-12,17H,1-3,7-8H2;1H/t10-,11+,12+;/m0./s1
InChIKeyIBZQGSDPJZVBPB-YBWCDFGXSA-N
MW306.66 g/mol
LogP4.52
Rot. Bonds1

About (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride

(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride (PubChem CID 22860308) has the molecular formula C14H18Cl3N and a molecular weight of 306.66 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride
PubChem CID22860308
Molecular FormulaC14H18Cl3N
Molecular Weight306.66 g/mol
Exact Mass305.05
IUPAC Name(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride
SMILESCl.Clc1ccc([C@H]2CCC[C@H]3CNC[C@H]32)cc1Cl
InChIInChI=1S/C14H17Cl2N.ClH/c15-13-5-4-9(6-14(13)16)11-3-1-2-10-7-17-8-12(10)11;/h4-6,10-12,17H,1-3,7-8H2;1H/t10-,11+,12+;/m0./s1
InChIKeyIBZQGSDPJZVBPB-YBWCDFGXSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.66
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3aS,4R,7aS)-4-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 162547028
5-(3,4-dichlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 155345646
4-(2-bromocyclopentyl)-1,2-dichlorobenzene
CID 63511309
[2-(3,4-dichlorophenyl)cyclopentyl]methanamine
CID 81010012
methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 67232915
4-(3,4-dichlorophenyl)-3-(2-fluorophenyl)piperidine
CID 79440006
(1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol
CID 71474070
1-[(3R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol
CID 71128334
3-(3-bromophenyl)-4-(3,4-dichlorophenyl)piperidine
CID 79430909
3-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 90970117
(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 72942391
(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 130759633

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride?
The IUPAC name of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride (CID 22860308) is (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride.
What is the SMILES notation for (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride?
The canonical SMILES for (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride is Cl.Clc1ccc([C@H]2CCC[C@H]3CNC[C@H]32)cc1Cl.
What is the InChIKey of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride?
The InChIKey is IBZQGSDPJZVBPB-YBWCDFGXSA-N. The full InChI is InChI=1S/C14H17Cl2N.ClH/c15-13-5-4-9(6-14(13)16)11-3-1-2-10-7-17-8-12(10)11;/h4-6,10-12,17H,1-3,7-8H2;1H/t10-,11+,12+;/m0./s1.
What are the key properties of (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride?
(3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride has a molecular weight of 306.66 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-(3,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole;hydrochloride is sourced from PubChem (CID 22860308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).