(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H17ClF3N3O3 — CID 171190084

IUPAC(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(F)cc1[C@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C13H16F3N3O3.ClH/c14-9-1-2-11(19(21)22)10(7-9)12(13(15,16)8-20)18-5-3-17-4-6-18;/h1-2,7,12,17,20H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyIICLCQIEXZOEOL-YDALLXLXSA-N
MW355.74 g/mol
LogP1.73
Rot. Bonds5

About (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171190084) has the molecular formula C13H17ClF3N3O3 and a molecular weight of 355.74 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171190084
Molecular FormulaC13H17ClF3N3O3
Molecular Weight355.74 g/mol
Exact Mass355.09
IUPAC Name(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(F)cc1[C@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C13H16F3N3O3.ClH/c14-9-1-2-11(19(21)22)10(7-9)12(13(15,16)8-20)18-5-3-17-4-6-18;/h1-2,7,12,17,20H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyIICLCQIEXZOEOL-YDALLXLXSA-N
XLogP1.73
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190088
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290765
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190087
(3R)-3-(2-chloro-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179488
(3S)-3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175674
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
CID 171189799
1-[(1S)-3,3,3-trifluoro-1-(5-fluoro-2-nitrophenyl)propyl]piperazine
CID 171302738
(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179616
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
1-[(1S)-1-(5-fluoro-2-nitrophenyl)butyl]piperazine
CID 171278161
1-[(1S)-1-(5-fluoro-2-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309156
(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
CID 171248356

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171190084) is (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(F)cc1[C@H](N1CCNCC1)C(F)(F)CO.
What is the InChIKey of (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is IICLCQIEXZOEOL-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16F3N3O3.ClH/c14-9-1-2-11(19(21)22)10(7-9)12(13(15,16)8-20)18-5-3-17-4-6-18;/h1-2,7,12,17,20H,3-6,8H2;1H/t12-;/m0./s1.
What are the key properties of (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 355.74 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171190084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).