1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene

C27H21F2NO5 — CID 10743231

IUPAC1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
SMILESO=[N+]([O-])c1c(OCc2ccccc2)c(F)c(OCc2ccccc2)c(F)c1OCc1ccccc1
InChIInChI=1S/C27H21F2NO5/c28-22-25(33-16-19-10-4-1-5-11-19)23(29)27(35-18-21-14-8-3-9-15-21)24(30(31)32)26(22)34-17-20-12-6-2-7-13-20/h1-15H,16-18H2
InChIKeyAFNFHOVIGHGLGP-UHFFFAOYSA-N
MW477.46 g/mol
LogP6.61
Rot. Bonds10

About 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene

1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene (PubChem CID 10743231) has the molecular formula C27H21F2NO5 and a molecular weight of 477.46 g/mol. Its IUPAC name is 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
PubChem CID10743231
Molecular FormulaC27H21F2NO5
Molecular Weight477.46 g/mol
Exact Mass477.14
IUPAC Name1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
SMILESO=[N+]([O-])c1c(OCc2ccccc2)c(F)c(OCc2ccccc2)c(F)c1OCc1ccccc1
InChIInChI=1S/C27H21F2NO5/c28-22-25(33-16-19-10-4-1-5-11-19)23(29)27(35-18-21-14-8-3-9-15-21)24(30(31)32)26(22)34-17-20-12-6-2-7-13-20/h1-15H,16-18H2
InChIKeyAFNFHOVIGHGLGP-UHFFFAOYSA-N
XLogP6.61
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 56.61
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

1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
CID 146529231
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579
4,6-difluoro-5,7-bis(phenylmethoxy)-1H-indole
CID 14811705
5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene
CID 158475219
2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene
CID 14164851
1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline
CID 160758760
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
6-methyl-3-nitro-2-phenylmethoxypyridin-4-amine
CID 140911567
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene (CID 10743231) is 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene is O=[N+]([O-])c1c(OCc2ccccc2)c(F)c(OCc2ccccc2)c(F)c1OCc1ccccc1.
What is the InChIKey of 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene?
The InChIKey is AFNFHOVIGHGLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2NO5/c28-22-25(33-16-19-10-4-1-5-11-19)23(29)27(35-18-21-14-8-3-9-15-21)24(30(31)32)26(22)34-17-20-12-6-2-7-13-20/h1-15H,16-18H2.
What are the key properties of 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene?
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene has a molecular weight of 477.46 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene is sourced from PubChem (CID 10743231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).