5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene

C20H14F4N2O5 — CID 158475219

IUPAC5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene
SMILESCc1cc(F)cc(OCc2ccccc2)c1[N+](=O)[O-].O=[N+]([O-])c1c(F)cc(F)cc1F
InChIInChI=1S/C14H12FNO3.C6H2F3NO2/c1-10-7-12(15)8-13(14(10)16(17)18)19-9-11-5-3-2-4-6-11;7-3-1-4(8)6(10(11)12)5(9)2-3/h2-8H,9H2,1H3;1-2H
InChIKeyHGVSOZNZRYEFKP-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.63
Rot. Bonds5

About 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene

5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene (PubChem CID 158475219) has the molecular formula C20H14F4N2O5 and a molecular weight of 438.33 g/mol. Its IUPAC name is 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene.

Molecular Properties

Compound Name5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene
PubChem CID158475219
Molecular FormulaC20H14F4N2O5
Molecular Weight438.33 g/mol
Exact Mass438.08
IUPAC Name5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene
SMILESCc1cc(F)cc(OCc2ccccc2)c1[N+](=O)[O-].O=[N+]([O-])c1c(F)cc(F)cc1F
InChIInChI=1S/C14H12FNO3.C6H2F3NO2/c1-10-7-12(15)8-13(14(10)16(17)18)19-9-11-5-3-2-4-6-11;7-3-1-4(8)6(10(11)12)5(9)2-3/h2-8H,9H2,1H3;1-2H
InChIKeyHGVSOZNZRYEFKP-UHFFFAOYSA-N
XLogP5.63
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline
CID 160758760
1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
CID 146529231
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579
2-[(3-fluorophenyl)methoxy]-4,6-dimethyl-3-nitropyridine
CID 75452907
2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylbenzene
CID 107662043
6-methyl-3-nitro-2-phenylmethoxypyridin-4-amine
CID 140911567
1-[(4-chlorophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 65125963
1-[(3-fluoro-5-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432395

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene?
The IUPAC name of 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene (CID 158475219) is 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene.
What is the SMILES notation for 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene?
The canonical SMILES for 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene is Cc1cc(F)cc(OCc2ccccc2)c1[N+](=O)[O-].O=[N+]([O-])c1c(F)cc(F)cc1F.
What is the InChIKey of 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene?
The InChIKey is HGVSOZNZRYEFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3.C6H2F3NO2/c1-10-7-12(15)8-13(14(10)16(17)18)19-9-11-5-3-2-4-6-11;7-3-1-4(8)6(10(11)12)5(9)2-3/h2-8H,9H2,1H3;1-2H.
What are the key properties of 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene?
5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene has a molecular weight of 438.33 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene is sourced from PubChem (CID 158475219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).