2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride

C13H20Cl2FN3O3 — CID 171301685

IUPAC2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@@H](CF)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C13H18FN3O3.2ClH/c1-9-2-3-10(17(19)20)12(13(9)18)11(8-14)16-6-4-15-5-7-16;;/h2-3,11,15,18H,4-8H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyMBRRSNWFJKIBLZ-NVJADKKVSA-N
MW356.23 g/mol
LogP2.37
Rot. Bonds4

About 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride

2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride (PubChem CID 171301685) has the molecular formula C13H20Cl2FN3O3 and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
PubChem CID171301685
Molecular FormulaC13H20Cl2FN3O3
Molecular Weight356.23 g/mol
Exact Mass355.09
IUPAC Name2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@@H](CF)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C13H18FN3O3.2ClH/c1-9-2-3-10(17(19)20)12(13(9)18)11(8-14)16-6-4-15-5-7-16;;/h2-3,11,15,18H,4-8H2,1H3;2*1H/t11-;;/m1../s1
InChIKeyMBRRSNWFJKIBLZ-NVJADKKVSA-N
XLogP2.37
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol
CID 171299202
2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301709
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301689
6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol
CID 171301644
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
CID 171299212
6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol
CID 171299266
3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171278435
6-methyl-3-nitro-2-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171299221
6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
CID 171299265
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157
2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
CID 131613871

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride (CID 171301685) is 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride is Cc1ccc([N+](=O)[O-])c([C@@H](CF)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride?
The InChIKey is MBRRSNWFJKIBLZ-NVJADKKVSA-N. The full InChI is InChI=1S/C13H18FN3O3.2ClH/c1-9-2-3-10(17(19)20)12(13(9)18)11(8-14)16-6-4-15-5-7-16;;/h2-3,11,15,18H,4-8H2,1H3;2*1H/t11-;;/m1../s1.
What are the key properties of 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride?
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride has a molecular weight of 356.23 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride is sourced from PubChem (CID 171301685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).