5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C16H23ClF3N3O5 — CID 159476494

IUPAC5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.FC(F)(F)c1cc(Cl)c2c(c1)NC=CN2
InChIInChI=1S/C9H6ClF3N2.C7H17NO5/c10-6-3-5(9(11,12)13)4-7-8(6)15-2-1-14-7;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-4,14-15H;4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyLWLHNKJKYSRJNI-WZTVWXICSA-N
MW429.82 g/mol
LogP0.31
Rot. Bonds6

About 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 159476494) has the molecular formula C16H23ClF3N3O5 and a molecular weight of 429.82 g/mol. Its IUPAC name is 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID159476494
Molecular FormulaC16H23ClF3N3O5
Molecular Weight429.82 g/mol
Exact Mass429.13
IUPAC Name5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.FC(F)(F)c1cc(Cl)c2c(c1)NC=CN2
InChIInChI=1S/C9H6ClF3N2.C7H17NO5/c10-6-3-5(9(11,12)13)4-7-8(6)15-2-1-14-7;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-4,14-15H;4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyLWLHNKJKYSRJNI-WZTVWXICSA-N
XLogP0.31
TPSA137.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.82
LogP ≤ 50.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818684
calcium;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 173199422
hydrazine;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 161070671
azane;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;hydrate
CID 172742927
(2R,3S,4R)-5-(methylamino)pentane-1,2,3,4-tetrol
CID 59973525
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 87714012
N-[3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830904
1-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3-(methylamino)propane-1,2-diol
CID 171858601
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(methylamino)ethanol
CID 84707989
[(5R)-5-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-oxo-5-phenylimidazolidin-1-yl]phosphonic acid;bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol)
CID 10234755

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 159476494) is 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.FC(F)(F)c1cc(Cl)c2c(c1)NC=CN2.
What is the InChIKey of 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is LWLHNKJKYSRJNI-WZTVWXICSA-N. The full InChI is InChI=1S/C9H6ClF3N2.C7H17NO5/c10-6-3-5(9(11,12)13)4-7-8(6)15-2-1-14-7;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-4,14-15H;4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 429.82 g/mol, XLogP of 0.31, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 159476494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).