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

C12H17Cl2F2N3O2 — CID 171285033

IUPAC1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C12H15F2N3O2.2ClH/c13-12(14)11(16-6-4-15-5-7-16)9-2-1-3-10(8-9)17(18)19;;/h1-3,8,11-12,15H,4-7H2;2*1H/t11-;;/m0../s1
InChIKeyVDNGETRZFDCNAE-IDMXKUIJSA-N
MW344.19 g/mol
LogP2.65
Rot. Bonds4

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

1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171285033) has the molecular formula C12H17Cl2F2N3O2 and a molecular weight of 344.19 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171285033
Molecular FormulaC12H17Cl2F2N3O2
Molecular Weight344.19 g/mol
Exact Mass343.07
IUPAC Name1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cccc([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C12H15F2N3O2.2ClH/c13-12(14)11(16-6-4-15-5-7-16)9-2-1-3-10(8-9)17(18)19;;/h1-3,8,11-12,15H,4-7H2;2*1H/t11-;;/m0../s1
InChIKeyVDNGETRZFDCNAE-IDMXKUIJSA-N
XLogP2.65
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 52.65
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-fluoro-1-(3-nitrophenyl)ethyl]piperazine
CID 171272406
2-(3-nitrophenyl)-2-piperazin-1-ylacetaldehyde
CID 87551784
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171291426
1-[(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303263
(2S)-2-(3-nitrophenyl)-2-piperazin-1-ylethanol
CID 171182862
1-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
3-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285431
1-[(1R)-1-(3-bromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171273311
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
1-[(1S)-1-(3-nitrophenyl)but-3-enyl]piperazine
CID 171272408

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride (CID 171285033) is 1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cccc([C@@H](C(F)F)N2CCNCC2)c1.
What is the InChIKey of 1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is VDNGETRZFDCNAE-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H15F2N3O2.2ClH/c13-12(14)11(16-6-4-15-5-7-16)9-2-1-3-10(8-9)17(18)19;;/h1-3,8,11-12,15H,4-7H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 344.19 g/mol, XLogP of 2.65, 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-(3-nitrophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).