2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride

C18H18Cl2FN3O4 — CID 120882507

IUPAC2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2c(c1F)CCNC2.Cl
InChIInChI=1S/C18H17ClFN3O4.ClH/c1-10(27-16-5-3-12(19)8-15(16)23(25)26)18(24)22-14-4-2-11-9-21-7-6-13(11)17(14)20;/h2-5,8,10,21H,6-7,9H2,1H3,(H,22,24);1H
InChIKeyRRTZQQGMCGLURU-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.86
Rot. Bonds5

About 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride

2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride (PubChem CID 120882507) has the molecular formula C18H18Cl2FN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
PubChem CID120882507
Molecular FormulaC18H18Cl2FN3O4
Molecular Weight430.26 g/mol
Exact Mass429.07
IUPAC Name2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2c(c1F)CCNC2.Cl
InChIInChI=1S/C18H17ClFN3O4.ClH/c1-10(27-16-5-3-12(19)8-15(16)23(25)26)18(24)22-14-4-2-11-9-21-7-6-13(11)17(14)20;/h2-5,8,10,21H,6-7,9H2,1H3,(H,22,24);1H
InChIKeyRRTZQQGMCGLURU-UHFFFAOYSA-N
XLogP3.86
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-chloro-5-methylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120883141
2-(4-chloro-3-methylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120882527
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenoxy)propanamide
CID 120883970
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-propan-2-ylphenoxy)propanamide
CID 120881854
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7990835
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
2-(5-chloro-2-methoxyphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120883571
2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 119440840
2-(5-fluoro-2-nitrophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 4842522
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7990907
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 2631758

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride (CID 120882507) is 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride is CC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc2c(c1F)CCNC2.Cl.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
The InChIKey is RRTZQQGMCGLURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4.ClH/c1-10(27-16-5-3-12(19)8-15(16)23(25)26)18(24)22-14-4-2-11-9-21-7-6-13(11)17(14)20;/h2-5,8,10,21H,6-7,9H2,1H3,(H,22,24);1H.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride has a molecular weight of 430.26 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride is sourced from PubChem (CID 120882507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).