5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde

C10H8F3NO5 — CID 43311615

IUPAC5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCC(F)(F)F
InChIInChI=1S/C10H8F3NO5/c1-18-8-2-6(4-15)7(14(16)17)3-9(8)19-5-10(11,12)13/h2-4H,5H2,1H3
InChIKeyNNFNWOPVAUSBFD-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.36
Rot. Bonds5

About 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde

5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde (PubChem CID 43311615) has the molecular formula C10H8F3NO5 and a molecular weight of 279.17 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
PubChem CID43311615
Molecular FormulaC10H8F3NO5
Molecular Weight279.17 g/mol
Exact Mass279.04
IUPAC Name5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCC(F)(F)F
InChIInChI=1S/C10H8F3NO5/c1-18-8-2-6(4-15)7(14(16)17)3-9(8)19-5-10(11,12)13/h2-4H,5H2,1H3
InChIKeyNNFNWOPVAUSBFD-UHFFFAOYSA-N
XLogP2.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
CID 114493974
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252970
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The IUPAC name of 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde (CID 43311615) is 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde.
What is the SMILES notation for 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The canonical SMILES for 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde is COc1cc(C=O)c([N+](=O)[O-])cc1OCC(F)(F)F.
What is the InChIKey of 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde?
The InChIKey is NNFNWOPVAUSBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5/c1-18-8-2-6(4-15)7(14(16)17)3-9(8)19-5-10(11,12)13/h2-4H,5H2,1H3.
What are the key properties of 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde?
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde has a molecular weight of 279.17 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde is sourced from PubChem (CID 43311615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).