2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal

C11H10F3NO4 — CID 10683913

IUPAC2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
SMILESCC(C)(C=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO4/c1-10(2,6-16)19-9-4-3-7(11(12,13)14)5-8(9)15(17)18/h3-6H,1-2H3
InChIKeyNPJOEZALOGQJPK-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.97
Rot. Bonds4

About 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal

2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal (PubChem CID 10683913) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal.

Molecular Properties

Compound Name2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
PubChem CID10683913
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Name2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
SMILESCC(C)(C=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3NO4/c1-10(2,6-16)19-9-4-3-7(11(12,13)14)5-8(9)15(17)18/h3-6H,1-2H3
InChIKeyNPJOEZALOGQJPK-UHFFFAOYSA-N
XLogP2.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
methanol;1-methoxy-3-methyl-2-nitro-4-(trifluoromethyl)benzene;1-methoxy-2-nitro-4-(trifluoromethyl)benzene
CID 159678987
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
4-(2-methylbutan-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzenesulfonyl chloride
CID 54497350

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal?
The IUPAC name of 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal (CID 10683913) is 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal.
What is the SMILES notation for 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal?
The canonical SMILES for 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal is CC(C)(C=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal?
The InChIKey is NPJOEZALOGQJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-10(2,6-16)19-9-4-3-7(11(12,13)14)5-8(9)15(17)18/h3-6H,1-2H3.
What are the key properties of 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal?
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal has a molecular weight of 277.20 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal is sourced from PubChem (CID 10683913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).