1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline

C26H20F4N2O4 — CID 160758760

IUPAC1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline
SMILESNc1c(F)cc(F)cc1OCc1ccccc1.O=[N+]([O-])c1c(F)cc(F)cc1OCc1ccccc1
InChIInChI=1S/C13H9F2NO3.C13H11F2NO/c14-10-6-11(15)13(16(17)18)12(7-10)19-8-9-4-2-1-3-5-9;14-10-6-11(15)13(16)12(7-10)17-8-9-4-2-1-3-5-9/h1-7H,8H2;1-7H,8,16H2
InChIKeyRXTVYQOVZIQNKE-UHFFFAOYSA-N
MW500.45 g/mol
LogP6.58
Rot. Bonds7

About 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline

1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline (PubChem CID 160758760) has the molecular formula C26H20F4N2O4 and a molecular weight of 500.45 g/mol. Its IUPAC name is 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline.

Molecular Properties

Compound Name1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline
PubChem CID160758760
Molecular FormulaC26H20F4N2O4
Molecular Weight500.45 g/mol
Exact Mass500.14
IUPAC Name1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline
SMILESNc1c(F)cc(F)cc1OCc1ccccc1.O=[N+]([O-])c1c(F)cc(F)cc1OCc1ccccc1
InChIInChI=1S/C13H9F2NO3.C13H11F2NO/c14-10-6-11(15)13(16(17)18)12(7-10)19-8-9-4-2-1-3-5-9;14-10-6-11(15)13(16)12(7-10)17-8-9-4-2-1-3-5-9/h1-7H,8H2;1-7H,8,16H2
InChIKeyRXTVYQOVZIQNKE-UHFFFAOYSA-N
XLogP6.58
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene
CID 158475219
1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
CID 146529231
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
1-[(4-chlorophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 65125963
1-[(3-bromophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 82824297
3-(3,5-difluoro-2-nitrophenoxy)aniline
CID 115509825
[4-(3,5-difluoro-2-nitrophenoxy)phenyl]methanamine
CID 106485742
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
4-bromo-2-[(4-fluorophenyl)methoxy]-6-nitroaniline
CID 69499298
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579

Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline?
The IUPAC name of 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline (CID 160758760) is 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline.
What is the SMILES notation for 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline?
The canonical SMILES for 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline is Nc1c(F)cc(F)cc1OCc1ccccc1.O=[N+]([O-])c1c(F)cc(F)cc1OCc1ccccc1.
What is the InChIKey of 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline?
The InChIKey is RXTVYQOVZIQNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3.C13H11F2NO/c14-10-6-11(15)13(16(17)18)12(7-10)19-8-9-4-2-1-3-5-9;14-10-6-11(15)13(16)12(7-10)17-8-9-4-2-1-3-5-9/h1-7H,8H2;1-7H,8,16H2.
What are the key properties of 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline?
1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline has a molecular weight of 500.45 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline is sourced from PubChem (CID 160758760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).