5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde

C10H5ClF3NO2 — CID 174537724

IUPAC5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(C(F)(F)F)=Nc2cccc(Cl)c21
InChIInChI=1S/C10H5ClF3NO2/c11-5-2-1-3-6-8(5)7(4-16)17-9(15-6)10(12,13)14/h1-4,7H
InChIKeyFLTILLTYUQNZDY-UHFFFAOYSA-N
MW263.60 g/mol
LogP3.20
Rot. Bonds1

About 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde

5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174537724) has the molecular formula C10H5ClF3NO2 and a molecular weight of 263.60 g/mol. Its IUPAC name is 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174537724
Molecular FormulaC10H5ClF3NO2
Molecular Weight263.60 g/mol
Exact Mass263.00
IUPAC Name5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(C(F)(F)F)=Nc2cccc(Cl)c21
InChIInChI=1S/C10H5ClF3NO2/c11-5-2-1-3-6-8(5)7(4-16)17-9(15-6)10(12,13)14/h1-4,7H
InChIKeyFLTILLTYUQNZDY-UHFFFAOYSA-N
XLogP3.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde (CID 174537724) is 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(C(F)(F)F)=Nc2cccc(Cl)c21.
What is the InChIKey of 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is FLTILLTYUQNZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2/c11-5-2-1-3-6-8(5)7(4-16)17-9(15-6)10(12,13)14/h1-4,7H.
What are the key properties of 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde?
5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 263.60 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(trifluoromethyl)-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174537724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).