(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C16H19F3N2O2 — CID 58180861

IUPAC(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-7-8-14(15(10-12)21(22)23)20-9-3-5-11-4-1-2-6-13(11)20/h7-8,10-11,13H,1-6,9H2/t11-,13+/m1/s1
InChIKeyIFUMRKMOQKSDOE-YPMHNXCESA-N
MW328.33 g/mol
LogP4.77
Rot. Bonds2

About (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 58180861) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID58180861
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-7-8-14(15(10-12)21(22)23)20-9-3-5-11-4-1-2-6-13(11)20/h7-8,10-11,13H,1-6,9H2/t11-,13+/m1/s1
InChIKeyIFUMRKMOQKSDOE-YPMHNXCESA-N
XLogP4.77
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-nitrobenzaldehyde
CID 102726982
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methyl]imidazole
CID 133336647
3-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280248
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 58180861) is (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is IFUMRKMOQKSDOE-YPMHNXCESA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)12-7-8-14(15(10-12)21(22)23)20-9-3-5-11-4-1-2-6-13(11)20/h7-8,10-11,13H,1-6,9H2/t11-,13+/m1/s1.
What are the key properties of (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 328.33 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 58180861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).