(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C15H18F3NO2S — CID 11926596

IUPAC(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H18F3NO2S/c16-12-5-6-13(15(18)14(12)17)22(20,21)19-8-7-10-3-1-2-4-11(10)9-19/h5-6,10-11H,1-4,7-9H2/t10-,11+/m0/s1
InChIKeyAUFSKPUIHNEYEA-WDEREUQCSA-N
MW333.38 g/mol
LogP3.30
Rot. Bonds2

About (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 11926596) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID11926596
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H18F3NO2S/c16-12-5-6-13(15(18)14(12)17)22(20,21)19-8-7-10-3-1-2-4-11(10)9-19/h5-6,10-11H,1-4,7-9H2/t10-,11+/m0/s1
InChIKeyAUFSKPUIHNEYEA-WDEREUQCSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
(4aS,8aS)-2-(2-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926572
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120712583
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120706957
1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 43556384
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-amine
CID 62534665
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine
CID 114960919
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoroaniline
CID 60986308
2,2,2-trifluoro-N-[1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-yl]acetamide
CID 3425446

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 11926596) is (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is O=S(=O)(c1ccc(F)c(F)c1F)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is AUFSKPUIHNEYEA-WDEREUQCSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c16-12-5-6-13(15(18)14(12)17)22(20,21)19-8-7-10-3-1-2-4-11(10)9-19/h5-6,10-11H,1-4,7-9H2/t10-,11+/m0/s1.
What are the key properties of (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 333.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(2,3,4-trifluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 11926596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).