1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene

C7F7NO2 — CID 3259603

IUPAC1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C7F7NO2/c8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)15(16)17
InChIKeyMJRVAAVPRMTCFG-UHFFFAOYSA-N
MW263.07 g/mol
LogP3.17
Rot. Bonds1

About 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene

1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene (PubChem CID 3259603) has the molecular formula C7F7NO2 and a molecular weight of 263.07 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene
PubChem CID3259603
Molecular FormulaC7F7NO2
Molecular Weight263.07 g/mol
Exact Mass262.98
IUPAC Name1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C7F7NO2/c8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)15(16)17
InChIKeyMJRVAAVPRMTCFG-UHFFFAOYSA-N
XLogP3.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.07
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

P-Nitrobenzotrifluoride
CID 9821
1-(Difluoromethyl)-4-nitrobenzene
CID 640443
Pentafluoronitrobenzene
CID 70154
2-Fluoro-4-nitro-1-(trifluoromethyl)benzene
CID 14941411
1,2,4,5-Tetrafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene
CID 138396395
1,2,4-Trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene
CID 138396400
1,4-Difluoro-2-methyl-5-nitrobenzene
CID 230658
3,4-Difluoro-5-nitrobenzotrifluoride
CID 2737031
3-Fluoro-4-nitrobenzotrifluoride
CID 3722169
1,5-Difluoro-2-nitro-4-(trifluoromethyl)benzene
CID 23295811
1-(Difluoromethyl)-2-fluoro-4-nitrobenzene
CID 46311781
1,3-Difluoro-5-methyl-2-nitrobenzene
CID 56924441

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene (CID 3259603) is 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene is O=[N+]([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene?
The InChIKey is MJRVAAVPRMTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F7NO2/c8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)15(16)17.
What are the key properties of 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene?
1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene has a molecular weight of 263.07 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-nitro-6-(trifluoromethyl)benzene is sourced from PubChem (CID 3259603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).