5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde

C11H11F3N2O3 — CID 114057726

IUPAC5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde
SMILESCN(CCC(F)(F)F)c1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C11H11F3N2O3/c1-15(5-4-11(12,13)14)9-2-3-10(16(18)19)8(6-9)7-17/h2-3,6-7H,4-5H2,1H3
InChIKeyXBJUYBCKBPOBKX-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.80
Rot. Bonds5

About 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde

5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde (PubChem CID 114057726) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde
PubChem CID114057726
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde
SMILESCN(CCC(F)(F)F)c1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C11H11F3N2O3/c1-15(5-4-11(12,13)14)9-2-3-10(16(18)19)8(6-9)7-17/h2-3,6-7H,4-5H2,1H3
InChIKeyXBJUYBCKBPOBKX-UHFFFAOYSA-N
XLogP2.80
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde?
The IUPAC name of 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde (CID 114057726) is 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde.
What is the SMILES notation for 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde?
The canonical SMILES for 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde is CN(CCC(F)(F)F)c1ccc([N+](=O)[O-])c(C=O)c1.
What is the InChIKey of 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde?
The InChIKey is XBJUYBCKBPOBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-15(5-4-11(12,13)14)9-2-3-10(16(18)19)8(6-9)7-17/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde?
5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde has a molecular weight of 276.21 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(3,3,3-trifluoropropyl)amino]-2-nitrobenzaldehyde is sourced from PubChem (CID 114057726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).