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

C13H17F2N3O4 — CID 171292032

IUPAC4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@@H](C(F)F)N2CCNCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17F2N3O4/c1-22-10-7-8(6-9(12(10)19)18(20)21)11(13(14)15)17-4-2-16-3-5-17/h6-7,11,13,16,19H,2-5H2,1H3/t11-/m0/s1
InChIKeyXTYMVNKURUOEPN-NSHDSACASA-N
MW317.29 g/mol
LogP1.52
Rot. Bonds5

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

4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol (PubChem CID 171292032) has the molecular formula C13H17F2N3O4 and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
PubChem CID171292032
Molecular FormulaC13H17F2N3O4
Molecular Weight317.29 g/mol
Exact Mass317.12
IUPAC Name4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@@H](C(F)F)N2CCNCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17F2N3O4/c1-22-10-7-8(6-9(12(10)19)18(20)21)11(13(14)15)17-4-2-16-3-5-17/h6-7,11,13,16,19H,2-5H2,1H3/t11-/m0/s1
InChIKeyXTYMVNKURUOEPN-NSHDSACASA-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
CID 171284161
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171190134
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol (CID 171292032) is 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol is COc1cc([C@@H](C(F)F)N2CCNCC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol?
The InChIKey is XTYMVNKURUOEPN-NSHDSACASA-N. The full InChI is InChI=1S/C13H17F2N3O4/c1-22-10-7-8(6-9(12(10)19)18(20)21)11(13(14)15)17-4-2-16-3-5-17/h6-7,11,13,16,19H,2-5H2,1H3/t11-/m0/s1.
What are the key properties of 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol?
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-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 4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 171292032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).