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

C15H22Cl2F3N3O4 — CID 171304163

IUPAC2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@@H](CCC(F)(F)F)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C15H20F3N3O4.2ClH/c1-25-13-9-10(21(23)24)8-11(14(13)22)12(2-3-15(16,17)18)20-6-4-19-5-7-20;;/h8-9,12,19,22H,2-7H2,1H3;2*1H/t12-;;/m1../s1
InChIKeySVUOBPOEVYOEFO-CURYUGHLSA-N
MW436.26 g/mol
LogP3.44
Rot. Bonds6

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

2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171304163) has the molecular formula C15H22Cl2F3N3O4 and a molecular weight of 436.26 g/mol. Its IUPAC name is 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171304163
Molecular FormulaC15H22Cl2F3N3O4
Molecular Weight436.26 g/mol
Exact Mass435.09
IUPAC Name2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@@H](CCC(F)(F)F)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C15H20F3N3O4.2ClH/c1-25-13-9-10(21(23)24)8-11(14(13)22)12(2-3-15(16,17)18)20-6-4-19-5-7-20;;/h8-9,12,19,22H,2-7H2,1H3;2*1H/t12-;;/m1../s1
InChIKeySVUOBPOEVYOEFO-CURYUGHLSA-N
XLogP3.44
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296803
2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171284186
2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171303070
4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171172565
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
CID 171284161
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171296778
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304123
1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302479

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171304163) is 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is COc1cc([N+](=O)[O-])cc([C@@H](CCC(F)(F)F)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is SVUOBPOEVYOEFO-CURYUGHLSA-N. The full InChI is InChI=1S/C15H20F3N3O4.2ClH/c1-25-13-9-10(21(23)24)8-11(14(13)22)12(2-3-15(16,17)18)20-6-4-19-5-7-20;;/h8-9,12,19,22H,2-7H2,1H3;2*1H/t12-;;/m1../s1.
What are the key properties of 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 436.26 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171304163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).