2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C15H19F3N2O3S — CID 120584128

IUPAC2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC12
InChIInChI=1S/C15H19F3N2O3S/c16-15(17,18)23-13-6-1-2-7-14(13)24(21,22)20-8-10-4-3-5-12(19)11(10)9-20/h1-2,6-7,10-12H,3-5,8-9,19H2
InChIKeyPFQPORBCLBPRDJ-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.33
Rot. Bonds3

About 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 120584128) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID120584128
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC Name2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC12
InChIInChI=1S/C15H19F3N2O3S/c16-15(17,18)23-13-6-1-2-7-14(13)24(21,22)20-8-10-4-3-5-12(19)11(10)9-20/h1-2,6-7,10-12H,3-5,8-9,19H2
InChIKeyPFQPORBCLBPRDJ-UHFFFAOYSA-N
XLogP2.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

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Related Compounds

2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584000
(3R)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962804
(3S)-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 125118541
N-(2-aminocyclopentyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 63252615
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734
3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]pyridine-2-carbonitrile
CID 106598683
3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
CID 121146381
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485
3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992802
2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120584113
2,6-dimethyl-4-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55601255
1-[[1-[2-(trifluoromethoxy)phenyl]sulfonylazetidin-3-yl]methyl]imidazole
CID 154581801

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 120584128) is 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is NC1CCCC2CN(S(=O)(=O)c3ccccc3OC(F)(F)F)CC12.
What is the InChIKey of 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is PFQPORBCLBPRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3S/c16-15(17,18)23-13-6-1-2-7-14(13)24(21,22)20-8-10-4-3-5-12(19)11(10)9-20/h1-2,6-7,10-12H,3-5,8-9,19H2.
What are the key properties of 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 364.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 120584128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).