1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine

C13H17F2N3O2 — CID 171278765

IUPAC1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
SMILESCc1ccc([C@H](C(F)F)N2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O2/c1-9-2-3-10(8-11(9)18(19)20)12(13(14)15)17-6-4-16-5-7-17/h2-3,8,12-13,16H,4-7H2,1H3/t12-/m1/s1
InChIKeyNCOCYWVUSWRPSG-GFCCVEGCSA-N
MW285.29 g/mol
LogP2.11
Rot. Bonds4

About 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine

1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine (PubChem CID 171278765) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
PubChem CID171278765
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
SMILESCc1ccc([C@H](C(F)F)N2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17F2N3O2/c1-9-2-3-10(8-11(9)18(19)20)12(13(14)15)17-6-4-16-5-7-17/h2-3,8,12-13,16H,4-7H2,1H3/t12-/m1/s1
InChIKeyNCOCYWVUSWRPSG-GFCCVEGCSA-N
XLogP2.11
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.11
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-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171291426
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol
CID 171299202
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761
1-[(S)-(4-methyl-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278781
(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190109
1-[(1S)-2,2-difluoro-1-(3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285033
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291404
1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine
CID 171291415
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine (CID 171278765) is 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine is Cc1ccc([C@H](C(F)F)N2CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine?
The InChIKey is NCOCYWVUSWRPSG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-9-2-3-10(8-11(9)18(19)20)12(13(14)15)17-6-4-16-5-7-17/h2-3,8,12-13,16H,4-7H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine?
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine has a molecular weight of 285.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 171278765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).