2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

C14H20Cl2F3N3O4 — CID 171303811

IUPAC2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](CC(F)(F)F)N2CCNCC2)cc([N+](=O)[O-])c1O.Cl.Cl
InChIInChI=1S/C14H18F3N3O4.2ClH/c1-24-12-7-9(6-10(13(12)21)20(22)23)11(8-14(15,16)17)19-4-2-18-3-5-19;;/h6-7,11,18,21H,2-5,8H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyVNPGSVWPMUSDFH-NVJADKKVSA-N
MW422.23 g/mol
LogP3.05
Rot. Bonds5

About 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride

2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (PubChem CID 171303811) has the molecular formula C14H20Cl2F3N3O4 and a molecular weight of 422.23 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
PubChem CID171303811
Molecular FormulaC14H20Cl2F3N3O4
Molecular Weight422.23 g/mol
Exact Mass421.08
IUPAC Name2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](CC(F)(F)F)N2CCNCC2)cc([N+](=O)[O-])c1O.Cl.Cl
InChIInChI=1S/C14H18F3N3O4.2ClH/c1-24-12-7-9(6-10(13(12)21)20(22)23)11(8-14(15,16)17)19-4-2-18-3-5-19;;/h6-7,11,18,21H,2-5,8H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyVNPGSVWPMUSDFH-NVJADKKVSA-N
XLogP3.05
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171190134
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304163
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171164214

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The IUPAC name of 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride (CID 171303811) is 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The canonical SMILES for 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is COc1cc([C@@H](CC(F)(F)F)N2CCNCC2)cc([N+](=O)[O-])c1O.Cl.Cl.
What is the InChIKey of 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
The InChIKey is VNPGSVWPMUSDFH-NVJADKKVSA-N. The full InChI is InChI=1S/C14H18F3N3O4.2ClH/c1-24-12-7-9(6-10(13(12)21)20(22)23)11(8-14(15,16)17)19-4-2-18-3-5-19;;/h6-7,11,18,21H,2-5,8H2,1H3;2*1H/t11-;;/m1../s1.
What are the key properties of 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride?
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride has a molecular weight of 422.23 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride is sourced from PubChem (CID 171303811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).