2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol

C13H17F2N3O4 — CID 171284161

IUPAC2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc([C@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C13H17F2N3O4/c1-22-10-7-8(18(20)21)6-9(12(10)19)11(13(14)15)17-4-2-16-3-5-17/h6-7,11,13,16,19H,2-5H2,1H3/t11-/m1/s1
InChIKeyRPZMJVWGYRJCEZ-LLVKDONJSA-N
MW317.29 g/mol
LogP1.52
Rot. Bonds5

About 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol

2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol (PubChem CID 171284161) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol.

Molecular Properties

Compound Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
PubChem CID171284161
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
SMILESCOc1cc([N+](=O)[O-])cc([C@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C13H17F2N3O4/c1-22-10-7-8(18(20)21)6-9(12(10)19)11(13(14)15)17-4-2-16-3-5-17/h6-7,11,13,16,19H,2-5H2,1H3/t11-/m1/s1
InChIKeyRPZMJVWGYRJCEZ-LLVKDONJSA-N
XLogP1.52
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 51.52
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'}

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Related Compounds

2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296803
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171296778
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171299723
2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304163
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
2-methoxy-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-4-nitrophenol;dihydrochloride
CID 171284186
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762
1-[(1S)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171286184
3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
CID 171278432

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol?
The IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol (CID 171284161) is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol.
What is the SMILES notation for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol?
The canonical SMILES for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol is COc1cc([N+](=O)[O-])cc([C@H](C(F)F)N2CCNCC2)c1O.
What is the InChIKey of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol?
The InChIKey is RPZMJVWGYRJCEZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17F2N3O4/c1-22-10-7-8(18(20)21)6-9(12(10)19)11(13(14)15)17-4-2-16-3-5-17/h6-7,11,13,16,19H,2-5H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol?
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol has a molecular weight of 317.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol is sourced from PubChem (CID 171284161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).