1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene

C13H8F3NO3 — CID 146529231

IUPAC1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
SMILESO=[N+]([O-])c1c(F)cc(OCc2ccccc2)c(F)c1F
InChIInChI=1S/C13H8F3NO3/c14-9-6-10(11(15)12(16)13(9)17(18)19)20-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyQOQSQQXEHNXCOU-UHFFFAOYSA-N
MW283.20 g/mol
LogP3.59
Rot. Bonds4

About 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene

1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene (PubChem CID 146529231) has the molecular formula C13H8F3NO3 and a molecular weight of 283.20 g/mol. Its IUPAC name is 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene.

Molecular Properties

Compound Name1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
PubChem CID146529231
Molecular FormulaC13H8F3NO3
Molecular Weight283.20 g/mol
Exact Mass283.05
IUPAC Name1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
SMILESO=[N+]([O-])c1c(F)cc(OCc2ccccc2)c(F)c1F
InChIInChI=1S/C13H8F3NO3/c14-9-6-10(11(15)12(16)13(9)17(18)19)20-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyQOQSQQXEHNXCOU-UHFFFAOYSA-N
XLogP3.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

1,5-difluoro-2-nitro-3-phenylmethoxybenzene;2,4-difluoro-6-phenylmethoxyaniline
CID 160758760
5-fluoro-1-methyl-2-nitro-3-phenylmethoxybenzene;1,3,5-trifluoro-2-nitrobenzene
CID 158475219
1,3-difluoro-5-nitro-2,4,6-tris(phenylmethoxy)benzene
CID 10743231
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579
1-[(4-chlorophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 65125963
1-[(3-bromophenyl)methoxy]-3-fluoro-2-nitrobenzene
CID 82824297
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene?
The IUPAC name of 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene (CID 146529231) is 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene.
What is the SMILES notation for 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene?
The canonical SMILES for 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene is O=[N+]([O-])c1c(F)cc(OCc2ccccc2)c(F)c1F.
What is the InChIKey of 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene?
The InChIKey is QOQSQQXEHNXCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3/c14-9-6-10(11(15)12(16)13(9)17(18)19)20-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene?
1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene has a molecular weight of 283.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene is sourced from PubChem (CID 146529231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).