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

C13H18FN3O3 — CID 171301644

IUPAC6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol
SMILESCc1ccc([C@@H](CF)N2CCNCC2)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-9-2-3-10(13(18)12(9)17(19)20)11(8-14)16-6-4-15-5-7-16/h2-3,11,15,18H,4-8H2,1H3/t11-/m1/s1
InChIKeyXLAZUSNXHNVIGD-LLVKDONJSA-N
MW283.30 g/mol
LogP1.52
Rot. Bonds4

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

6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol (PubChem CID 171301644) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol.

Molecular Properties

Compound Name6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol
PubChem CID171301644
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol
SMILESCc1ccc([C@@H](CF)N2CCNCC2)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O3/c1-9-2-3-10(13(18)12(9)17(19)20)11(8-14)16-6-4-15-5-7-16/h2-3,11,15,18H,4-8H2,1H3/t11-/m1/s1
InChIKeyXLAZUSNXHNVIGD-LLVKDONJSA-N
XLogP1.52
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.52
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

3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157
3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
CID 171301666
3-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-2-nitrophenol;dihydrochloride
CID 171299193
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299155
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685
3-methyl-2-nitro-6-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171301661
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
CID 171181715
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-fluoroethyl]piperazine
CID 171182650
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride
CID 171181716
3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171278435
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol?
The IUPAC name of 6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol (CID 171301644) is 6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol.
What is the SMILES notation for 6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol?
The canonical SMILES for 6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol is Cc1ccc([C@@H](CF)N2CCNCC2)c(O)c1[N+](=O)[O-].
What is the InChIKey of 6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol?
The InChIKey is XLAZUSNXHNVIGD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-9-2-3-10(13(18)12(9)17(19)20)11(8-14)16-6-4-15-5-7-16/h2-3,11,15,18H,4-8H2,1H3/t11-/m1/s1.
What are the key properties of 6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol?
6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol has a molecular weight of 283.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-3-methyl-2-nitrophenol is sourced from PubChem (CID 171301644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).