1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine

C36H26F6N4O5 — CID 167650329

IUPAC1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine
SMILESNNc1ccc(Oc2c(F)cccc2F)cc1.Nc1ccc(Oc2c(F)cccc2F)cc1.O=[N+]([O-])c1ccc(Oc2c(F)cccc2F)cc1
InChIInChI=1S/C12H10F2N2O.C12H7F2NO3.C12H9F2NO/c13-10-2-1-3-11(14)12(10)17-9-6-4-8(16-15)5-7-9;13-10-2-1-3-11(14)12(10)18-9-6-4-8(5-7-9)15(16)17;13-10-2-1-3-11(14)12(10)16-9-6-4-8(15)5-7-9/h1-7,16H,15H2;1-7H;1-7H,15H2
InChIKeyQMGKKYYEEDAZCK-UHFFFAOYSA-N
MW708.62 g/mol
LogP10.05
Rot. Bonds8

About 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine

1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine (PubChem CID 167650329) has the molecular formula C36H26F6N4O5 and a molecular weight of 708.62 g/mol. Its IUPAC name is 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine.

Molecular Properties

Compound Name1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine
PubChem CID167650329
Molecular FormulaC36H26F6N4O5
Molecular Weight708.62 g/mol
Exact Mass708.18
IUPAC Name1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine
SMILESNNc1ccc(Oc2c(F)cccc2F)cc1.Nc1ccc(Oc2c(F)cccc2F)cc1.O=[N+]([O-])c1ccc(Oc2c(F)cccc2F)cc1
InChIInChI=1S/C12H10F2N2O.C12H7F2NO3.C12H9F2NO/c13-10-2-1-3-11(14)12(10)17-9-6-4-8(16-15)5-7-9;13-10-2-1-3-11(14)12(10)18-9-6-4-8(5-7-9)15(16)17;13-10-2-1-3-11(14)12(10)16-9-6-4-8(15)5-7-9/h1-7,16H,15H2;1-7H;1-7H,15H2
InChIKeyQMGKKYYEEDAZCK-UHFFFAOYSA-N
XLogP10.05
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.62
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

1-fluoro-3-methyl-2-(4-nitrophenoxy)benzene
CID 22137953
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
2-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzamide
CID 23733524
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
(1R)-1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanamine
CID 63369973
methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanone
CID 60678624
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
2-fluoro-6-(4-nitrophenoxy)benzenecarboximidamide
CID 79017446
2,3,4,5-tetrafluoro-N-[4-(4-nitrophenoxy)phenyl]benzamide
CID 88891604
3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
CID 3865441

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine?
The IUPAC name of 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine (CID 167650329) is 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine.
What is the SMILES notation for 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine?
The canonical SMILES for 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine is NNc1ccc(Oc2c(F)cccc2F)cc1.Nc1ccc(Oc2c(F)cccc2F)cc1.O=[N+]([O-])c1ccc(Oc2c(F)cccc2F)cc1.
What is the InChIKey of 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine?
The InChIKey is QMGKKYYEEDAZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O.C12H7F2NO3.C12H9F2NO/c13-10-2-1-3-11(14)12(10)17-9-6-4-8(16-15)5-7-9;13-10-2-1-3-11(14)12(10)18-9-6-4-8(5-7-9)15(16)17;13-10-2-1-3-11(14)12(10)16-9-6-4-8(15)5-7-9/h1-7,16H,15H2;1-7H;1-7H,15H2.
What are the key properties of 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine?
1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine has a molecular weight of 708.62 g/mol, XLogP of 10.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(4-nitrophenoxy)benzene;4-(2,6-difluorophenoxy)aniline;[4-(2,6-difluorophenoxy)phenyl]hydrazine is sourced from PubChem (CID 167650329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).