4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde

C14H7F3N2O6 — CID 2779971

IUPAC4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H7F3N2O6/c15-14(16,17)9-5-11(18(21)22)13(12(6-9)19(23)24)25-10-3-1-8(7-20)2-4-10/h1-7H
InChIKeySLHLLGOTZBVLFL-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.13
Rot. Bonds5

About 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde

4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde (PubChem CID 2779971) has the molecular formula C14H7F3N2O6 and a molecular weight of 356.21 g/mol. Its IUPAC name is 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
PubChem CID2779971
Molecular FormulaC14H7F3N2O6
Molecular Weight356.21 g/mol
Exact Mass356.03
IUPAC Name4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
SMILESO=Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H7F3N2O6/c15-14(16,17)9-5-11(18(21)22)13(12(6-9)19(23)24)25-10-3-1-8(7-20)2-4-10/h1-7H
InChIKeySLHLLGOTZBVLFL-UHFFFAOYSA-N
XLogP4.13
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]guanidine
CID 168591258
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
2-[[4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574677
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 1194476
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
4-[4-[4-(4-formylphenoxy)-3-nitrophenyl]sulfonyl-2-nitrophenoxy]benzaldehyde
CID 102430144
4-[3-[4-(trifluoromethyl)phenoxy]phenoxy]benzaldehyde
CID 139680214
2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141168910
2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
CID 54756953
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzaldehyde
CID 170440980
4-[2,3,5,6-tetrafluoro-4-(4-formylphenoxy)phenoxy]benzaldehyde
CID 1380013

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde?
The IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde (CID 2779971) is 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde.
What is the SMILES notation for 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde?
The canonical SMILES for 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde is O=Cc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde?
The InChIKey is SLHLLGOTZBVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O6/c15-14(16,17)9-5-11(18(21)22)13(12(6-9)19(23)24)25-10-3-1-8(7-20)2-4-10/h1-7H.
What are the key properties of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde?
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde has a molecular weight of 356.21 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde is sourced from PubChem (CID 2779971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).