4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C14H20Cl2FN3O3 — CID 171301767

IUPAC4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1cc(F)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3O3.2ClH/c1-2-3-12(17-6-4-16-5-7-17)11-8-10(15)9-13(14(11)19)18(20)21;;/h2,8-9,12,16,19H,1,3-7H2;2*1H/t12-;;/m1../s1
InChIKeyCWXDDQDAHOWXJG-CURYUGHLSA-N
MW368.24 g/mol
LogP2.81
Rot. Bonds5

About 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171301767) has the molecular formula C14H20Cl2FN3O3 and a molecular weight of 368.24 g/mol. Its IUPAC name is 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171301767
Molecular FormulaC14H20Cl2FN3O3
Molecular Weight368.24 g/mol
Exact Mass367.09
IUPAC Name4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@H](c1cc(F)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3O3.2ClH/c1-2-3-12(17-6-4-16-5-7-17)11-8-10(15)9-13(14(11)19)18(20)21;;/h2,8-9,12,16,19H,1,3-7H2;2*1H/t12-;;/m1../s1
InChIKeyCWXDDQDAHOWXJG-CURYUGHLSA-N
XLogP2.81
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]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-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
CID 171299305
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171299007
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299006
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282435
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299551

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171301767) is 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@H](c1cc(F)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is CWXDDQDAHOWXJG-CURYUGHLSA-N. The full InChI is InChI=1S/C14H18FN3O3.2ClH/c1-2-3-12(17-6-4-16-5-7-17)11-8-10(15)9-13(14(11)19)18(20)21;;/h2,8-9,12,16,19H,1,3-7H2;2*1H/t12-;;/m1../s1.
What are the key properties of 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 368.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171301767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).