2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate

C11H10F6N2O3 — CID 162037487

IUPAC2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate
SMILESCOC(=O)NN.O=Cc1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H4F6O.C2H6N2O2/c10-8(11,12)6-3-1-2-5(4-16)7(6)9(13,14)15;1-6-2(5)4-3/h1-4H;3H2,1H3,(H,4,5)
InChIKeyYWVLDDBKMLTEMK-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.75
Rot. Bonds1

About 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate

2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate (PubChem CID 162037487) has the molecular formula C11H10F6N2O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate.

Molecular Properties

Compound Name2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate
PubChem CID162037487
Molecular FormulaC11H10F6N2O3
Molecular Weight332.20 g/mol
Exact Mass332.06
IUPAC Name2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate
SMILESCOC(=O)NN.O=Cc1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H4F6O.C2H6N2O2/c10-8(11,12)6-3-1-2-5(4-16)7(6)9(13,14)15;1-6-2(5)4-3/h1-4H;3H2,1H3,(H,4,5)
InChIKeyYWVLDDBKMLTEMK-UHFFFAOYSA-N
XLogP2.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate?
The IUPAC name of 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate (CID 162037487) is 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate.
What is the SMILES notation for 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate?
The canonical SMILES for 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate is COC(=O)NN.O=Cc1cccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate?
The InChIKey is YWVLDDBKMLTEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O.C2H6N2O2/c10-8(11,12)6-3-1-2-5(4-16)7(6)9(13,14)15;1-6-2(5)4-3/h1-4H;3H2,1H3,(H,4,5).
What are the key properties of 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate?
2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate has a molecular weight of 332.20 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(trifluoromethyl)benzaldehyde;methyl N-aminocarbamate is sourced from PubChem (CID 162037487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).