1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride

C12H16Cl2F3N3O2 — CID 171291426

IUPAC1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@@H](C(F)F)N2CCNCC2)ccc1F
InChIInChI=1S/C12H14F3N3O2.2ClH/c13-9-2-1-8(7-10(9)18(19)20)11(12(14)15)17-5-3-16-4-6-17;;/h1-2,7,11-12,16H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyWYVTZCNGYNUTMY-IDMXKUIJSA-N
MW362.18 g/mol
LogP2.79
Rot. Bonds4

About 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171291426) has the molecular formula C12H16Cl2F3N3O2 and a molecular weight of 362.18 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171291426
Molecular FormulaC12H16Cl2F3N3O2
Molecular Weight362.18 g/mol
Exact Mass361.06
IUPAC Name1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc([C@@H](C(F)F)N2CCNCC2)ccc1F
InChIInChI=1S/C12H14F3N3O2.2ClH/c13-9-2-1-8(7-10(9)18(19)20)11(12(14)15)17-5-3-16-4-6-17;;/h1-2,7,11-12,16H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyWYVTZCNGYNUTMY-IDMXKUIJSA-N
XLogP2.79
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
1-[(R)-cyclopentyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291434
(2R)-2-(4-fluoro-3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171183501
1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291436
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660
3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-nitrophenol
CID 171278432
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride (CID 171291426) is 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc([C@@H](C(F)F)N2CCNCC2)ccc1F.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is WYVTZCNGYNUTMY-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H14F3N3O2.2ClH/c13-9-2-1-8(7-10(9)18(19)20)11(12(14)15)17-5-3-16-4-6-17;;/h1-2,7,11-12,16H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 362.18 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).