2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride

C13H18ClF2N3O4 — CID 171189799

IUPAC2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(O)c([C@H](N2CCNCC2)C(F)(F)CO)c1
InChIInChI=1S/C13H17F2N3O4.ClH/c14-13(15,8-19)12(17-5-3-16-4-6-17)10-7-9(18(21)22)1-2-11(10)20;/h1-2,7,12,16,19-20H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyRISIIAPNMMXLEL-YDALLXLXSA-N
MW353.75 g/mol
LogP1.30
Rot. Bonds5

About 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride

2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride (PubChem CID 171189799) has the molecular formula C13H18ClF2N3O4 and a molecular weight of 353.75 g/mol. Its IUPAC name is 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
PubChem CID171189799
Molecular FormulaC13H18ClF2N3O4
Molecular Weight353.75 g/mol
Exact Mass353.10
IUPAC Name2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(O)c([C@H](N2CCNCC2)C(F)(F)CO)c1
InChIInChI=1S/C13H17F2N3O4.ClH/c14-13(15,8-19)12(17-5-3-16-4-6-17)10-7-9(18(21)22)1-2-11(10)20;/h1-2,7,12,16,19-20H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyRISIIAPNMMXLEL-YDALLXLXSA-N
XLogP1.30
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.75
LogP ≤ 51.30
H-Bond Donors ≤ 53
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

(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190084
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190088
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190087
(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305743
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]naphthalen-1-ol;hydrochloride
CID 171180287
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284855
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 171177793
1-[(1R)-1-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171290753
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171174977
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride (CID 171189799) is 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride is Cl.O=[N+]([O-])c1ccc(O)c([C@H](N2CCNCC2)C(F)(F)CO)c1.
What is the InChIKey of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride?
The InChIKey is RISIIAPNMMXLEL-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17F2N3O4.ClH/c14-13(15,8-19)12(17-5-3-16-4-6-17)10-7-9(18(21)22)1-2-11(10)20;/h1-2,7,12,16,19-20H,3-6,8H2;1H/t12-;/m0./s1.
What are the key properties of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride?
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride has a molecular weight of 353.75 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171189799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).