(E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine

C20H25FN2O — CID 91826194

IUPAC(E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine
SMILESCC(C)(C)[C@H]1CC[C@@H](O/N=C/c2cccc3cccnc23)[C@@H](F)C1
InChIInChI=1S/C20H25FN2O/c1-20(2,3)16-9-10-18(17(21)12-16)24-23-13-15-7-4-6-14-8-5-11-22-19(14)15/h4-8,11,13,16-18H,9-10,12H2,1-3H3/b23-13+/t16-,17-,18+/m0/s1
InChIKeyKFKCQEQUJZELAY-XOPTXARLSA-N
MW328.43 g/mol
LogP5.14
Rot. Bonds3

About (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine

(E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine (PubChem CID 91826194) has the molecular formula C20H25FN2O and a molecular weight of 328.43 g/mol. Its IUPAC name is (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine.

Molecular Properties

Compound Name(E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine
PubChem CID91826194
Molecular FormulaC20H25FN2O
Molecular Weight328.43 g/mol
Exact Mass328.20
IUPAC Name(E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine
SMILESCC(C)(C)[C@H]1CC[C@@H](O/N=C/c2cccc3cccnc23)[C@@H](F)C1
InChIInChI=1S/C20H25FN2O/c1-20(2,3)16-9-10-18(17(21)12-16)24-23-13-15-7-4-6-14-8-5-11-22-19(14)15/h4-8,11,13,16-18H,9-10,12H2,1-3H3/b23-13+/t16-,17-,18+/m0/s1
InChIKeyKFKCQEQUJZELAY-XOPTXARLSA-N
XLogP5.14
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine with MolForge

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Related Compounds

(E)-N-methoxy-1-(4-methylphenyl)-2-quinolin-1-ium-1-ylethanimine
CID 44390689
8-(tert-Butyl)quinoline
CID 3018591
2-[4-[[(6-Fluoroquinolin-8-yl)methyl-methylamino]methyl]piperidin-1-yl]ethanol
CID 56779973
N-benzyl-1-(6-methylquinolin-3-yl)methanimine oxide
CID 151631014
N,N-Dimethyl-4-(2-(6-methyl-4-quinolinyl)vinyl)aniline
CID 5930312
1-[4-[[(6-Fluoroquinolin-8-yl)methyl-methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53619024
4-[(E)-2-(1-ethoxyquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline chloride
CID 168274335
4-[(E)-2-(1-ethoxyquinolin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride
CID 168289635
N,N,2-trimethyl-4-[(E)-2-(3-methylquinolin-4-yl)ethenyl]aniline
CID 53315182
N,N,2-trimethyl-4-[(E)-2-(4-quinolyl)vinyl]aniline
CID 5902946
4-[(E)-2-(6,8-dimethylquinolin-4-yl)ethenyl]-N,N-dimethylaniline
CID 5890042
3-(Quinolin-4-yl)propan-1-ol
CID 21218471

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine?
The IUPAC name of (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine (CID 91826194) is (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine.
What is the SMILES notation for (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine?
The canonical SMILES for (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine is CC(C)(C)[C@H]1CC[C@@H](O/N=C/c2cccc3cccnc23)[C@@H](F)C1.
What is the InChIKey of (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine?
The InChIKey is KFKCQEQUJZELAY-XOPTXARLSA-N. The full InChI is InChI=1S/C20H25FN2O/c1-20(2,3)16-9-10-18(17(21)12-16)24-23-13-15-7-4-6-14-8-5-11-22-19(14)15/h4-8,11,13,16-18H,9-10,12H2,1-3H3/b23-13+/t16-,17-,18+/m0/s1.
What are the key properties of (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine?
(E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine has a molecular weight of 328.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2S,4S)-4-tert-butyl-2-fluorocyclohexyl]oxy-1-quinolin-8-ylmethanimine is sourced from PubChem (CID 91826194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).