6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one

C14H9ClF3NO2 — CID 69165696

IUPAC6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one
SMILESO=C1N=C2C=CC(Cl)=CC2C(C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8,10H,1-2H2
InChIKeyXQRZLPNVVWLLIR-UHFFFAOYSA-N
MW315.68 g/mol
LogP3.60
Rot. Bonds

About 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one

6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one (PubChem CID 69165696) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one
PubChem CID69165696
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Name6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one
SMILESO=C1N=C2C=CC(Cl)=CC2C(C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8,10H,1-2H2
InChIKeyXQRZLPNVVWLLIR-UHFFFAOYSA-N
XLogP3.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one (CID 69165696) is 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one is O=C1N=C2C=CC(Cl)=CC2C(C#CC2CC2)(C(F)(F)F)O1.
What is the InChIKey of 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one?
The InChIKey is XQRZLPNVVWLLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8,10H,1-2H2.
What are the key properties of 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one?
6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one has a molecular weight of 315.68 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4aH-3,1-benzoxazin-2-one is sourced from PubChem (CID 69165696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).