1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene

C13H3F8NO2 — CID 118812925

IUPAC1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2c(F)c(F)c(F)c(F)c2F)ccc1C(F)(F)F
InChIInChI=1S/C13H3F8NO2/c14-8-7(9(15)11(17)12(18)10(8)16)4-1-2-5(13(19,20)21)6(3-4)22(23)24/h1-3H
InChIKeyNFDNIBIAOFGPBJ-UHFFFAOYSA-N
MW357.16 g/mol
LogP4.98
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene

1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene (PubChem CID 118812925) has the molecular formula C13H3F8NO2 and a molecular weight of 357.16 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
PubChem CID118812925
Molecular FormulaC13H3F8NO2
Molecular Weight357.16 g/mol
Exact Mass357.00
IUPAC Name1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2c(F)c(F)c(F)c(F)c2F)ccc1C(F)(F)F
InChIInChI=1S/C13H3F8NO2/c14-8-7(9(15)11(17)12(18)10(8)16)4-1-2-5(13(19,20)21)6(3-4)22(23)24/h1-3H
InChIKeyNFDNIBIAOFGPBJ-UHFFFAOYSA-N
XLogP4.98
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 174425918
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510
5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 169499731
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765
(5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
CID 134249576
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
4-fluoro-3-nitro-5-(trifluoromethyl)pyridine
CID 130927202
4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
CID 141042032
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene (CID 118812925) is 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cc(-c2c(F)c(F)c(F)c(F)c2F)ccc1C(F)(F)F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene?
The InChIKey is NFDNIBIAOFGPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F8NO2/c14-8-7(9(15)11(17)12(18)10(8)16)4-1-2-5(13(19,20)21)6(3-4)22(23)24/h1-3H.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene?
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene has a molecular weight of 357.16 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 118812925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).