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

C14H20Cl2FN3O3 — CID 171299007

IUPAC2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1cc([N+](=O)[O-])cc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3O3.2ClH/c1-2-3-13(17-6-4-16-5-7-17)11-8-10(18(20)21)9-12(15)14(11)19;;/h2,8-9,13,16,19H,1,3-7H2;2*1H/t13-;;/m0../s1
InChIKeyUFHZDUKFKBRUAT-GXKRWWSZSA-N
MW368.24 g/mol
LogP2.81
Rot. Bonds5

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

2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171299007) has the molecular formula C14H20Cl2FN3O3 and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171299007
Molecular FormulaC14H20Cl2FN3O3
Molecular Weight368.24 g/mol
Exact Mass367.09
IUPAC Name2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1cc([N+](=O)[O-])cc(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18FN3O3.2ClH/c1-2-3-13(17-6-4-16-5-7-17)11-8-10(18(20)21)9-12(15)14(11)19;;/h2,8-9,13,16,19H,1,3-7H2;2*1H/t13-;;/m0../s1
InChIKeyUFHZDUKFKBRUAT-GXKRWWSZSA-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'}

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Related Compounds

2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299006
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
2-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171301507
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
2,3-difluoro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300046
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;hydrochloride
CID 171168332
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285915
2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171283908
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171299007) is 2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@@H](c1cc([N+](=O)[O-])cc(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is UFHZDUKFKBRUAT-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H18FN3O3.2ClH/c1-2-3-13(17-6-4-16-5-7-17)11-8-10(18(20)21)9-12(15)14(11)19;;/h2,8-9,13,16,19H,1,3-7H2;2*1H/t13-;;/m0../s1.
What are the key properties of 2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
2-fluoro-4-nitro-6-[(1S)-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 2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171299007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).