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

C12H14F3N3O3 — CID 171301762

IUPAC2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
SMILESO=[N+]([O-])c1cc(F)cc([C@@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C12H14F3N3O3/c13-7-5-8(11(19)9(6-7)18(20)21)10(12(14)15)17-3-1-16-2-4-17/h5-6,10,12,16,19H,1-4H2/t10-/m0/s1
InChIKeyLKGCHSQXZOXTTR-JTQLQIEISA-N
MW305.26 g/mol
LogP1.65
Rot. Bonds4

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

2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol (PubChem CID 171301762) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol.

Molecular Properties

Compound Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
PubChem CID171301762
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
SMILESO=[N+]([O-])c1cc(F)cc([C@@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C12H14F3N3O3/c13-7-5-8(11(19)9(6-7)18(20)21)10(12(14)15)17-3-1-16-2-4-17/h5-6,10,12,16,19H,1-4H2/t10-/m0/s1
InChIKeyLKGCHSQXZOXTTR-JTQLQIEISA-N
XLogP1.65
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.65
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-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
CID 171278432
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
CID 171299305
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride
CID 171299683
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxy-4-nitrophenol
CID 171284161
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171299723

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol?
The IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol (CID 171301762) is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol.
What is the SMILES notation for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol?
The canonical SMILES for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol is O=[N+]([O-])c1cc(F)cc([C@@H](C(F)F)N2CCNCC2)c1O.
What is the InChIKey of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol?
The InChIKey is LKGCHSQXZOXTTR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-7-5-8(11(19)9(6-7)18(20)21)10(12(14)15)17-3-1-16-2-4-17/h5-6,10,12,16,19H,1-4H2/t10-/m0/s1.
What are the key properties of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol?
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol has a molecular weight of 305.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol is sourced from PubChem (CID 171301762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).