4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde

C16H11F3N2O2 — CID 174436966

IUPAC4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde
SMILESNC1(C=O)OC(c2ccccc2C(F)(F)F)=Nc2ccccc21
InChIInChI=1S/C16H11F3N2O2/c17-16(18,19)11-6-2-1-5-10(11)14-21-13-8-4-3-7-12(13)15(20,9-22)23-14/h1-9H,20H2
InChIKeyOLMAJYPBNINHST-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.12
Rot. Bonds2

About 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde

4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174436966) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde
PubChem CID174436966
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Name4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde
SMILESNC1(C=O)OC(c2ccccc2C(F)(F)F)=Nc2ccccc21
InChIInChI=1S/C16H11F3N2O2/c17-16(18,19)11-6-2-1-5-10(11)14-21-13-8-4-3-7-12(13)15(20,9-22)23-14/h1-9H,20H2
InChIKeyOLMAJYPBNINHST-UHFFFAOYSA-N
XLogP3.12
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde (CID 174436966) is 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde is NC1(C=O)OC(c2ccccc2C(F)(F)F)=Nc2ccccc21.
What is the InChIKey of 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is OLMAJYPBNINHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c17-16(18,19)11-6-2-1-5-10(11)14-21-13-8-4-3-7-12(13)15(20,9-22)23-14/h1-9H,20H2.
What are the key properties of 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde?
4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 320.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(trifluoromethyl)phenyl]-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174436966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).