1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid

C23H26F4N6O8 — CID 87679317

IUPAC1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc([N+](=O)[O-])cc2OC(F)F)CC1.O=[N+]([O-])c1ccc(N2CCNCC2)c(OC(F)F)c1
InChIInChI=1S/C12H13F2N3O5.C11H13F2N3O3/c13-11(14)22-10-7-8(17(20)21)1-2-9(10)15-3-5-16(6-4-15)12(18)19;12-11(13)19-10-7-8(16(17)18)1-2-9(10)15-5-3-14-4-6-15/h1-2,7,11H,3-6H2,(H,18,19);1-2,7,11,14H,3-6H2
InChIKeyCEEBTUBNXVOWEZ-UHFFFAOYSA-N
MW590.49 g/mol
LogP3.60
Rot. Bonds8

About 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid

1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid (PubChem CID 87679317) has the molecular formula C23H26F4N6O8 and a molecular weight of 590.49 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid
PubChem CID87679317
Molecular FormulaC23H26F4N6O8
Molecular Weight590.49 g/mol
Exact Mass590.17
IUPAC Name1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc([N+](=O)[O-])cc2OC(F)F)CC1.O=[N+]([O-])c1ccc(N2CCNCC2)c(OC(F)F)c1
InChIInChI=1S/C12H13F2N3O5.C11H13F2N3O3/c13-11(14)22-10-7-8(17(20)21)1-2-9(10)15-3-5-16(6-4-15)12(18)19;12-11(13)19-10-7-8(16(17)18)1-2-9(10)15-5-3-14-4-6-15/h1-2,7,11H,3-6H2,(H,18,19);1-2,7,11,14H,3-6H2
InChIKeyCEEBTUBNXVOWEZ-UHFFFAOYSA-N
XLogP3.60
TPSA163.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
CID 90110418
1-(2-tert-butyl-4-nitrophenyl)piperazine
CID 139271864
N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide
CID 133467929
4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one
CID 133498676
4-[2-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133467733
2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 61032443
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
CID 118418725

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid (CID 87679317) is 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc([N+](=O)[O-])cc2OC(F)F)CC1.O=[N+]([O-])c1ccc(N2CCNCC2)c(OC(F)F)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid?
The InChIKey is CEEBTUBNXVOWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O5.C11H13F2N3O3/c13-11(14)22-10-7-8(17(20)21)1-2-9(10)15-3-5-16(6-4-15)12(18)19;12-11(13)19-10-7-8(16(17)18)1-2-9(10)15-5-3-14-4-6-15/h1-2,7,11H,3-6H2,(H,18,19);1-2,7,11,14H,3-6H2.
What are the key properties of 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid?
1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid has a molecular weight of 590.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-nitrophenyl]piperazine;4-[2-(difluoromethoxy)-4-nitrophenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87679317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).