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

C15H11ClF3NO2 — CID 72646780

IUPAC6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
SMILESCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C15H11ClF3NO2/c1-20-12-5-4-10(16)8-11(12)14(15(17,18)19,22-13(20)21)7-6-9-2-3-9/h4-5,8-9H,2-3H2,1H3
InChIKeyOPJRURLHBIVHSH-UHFFFAOYSA-N
MW329.71 g/mol
LogP4.10
Rot. Bonds

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

6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one (PubChem CID 72646780) has the molecular formula C15H11ClF3NO2 and a molecular weight of 329.71 g/mol. Its IUPAC name is 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
PubChem CID72646780
Molecular FormulaC15H11ClF3NO2
Molecular Weight329.71 g/mol
Exact Mass329.04
IUPAC Name6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
SMILESCN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21
InChIInChI=1S/C15H11ClF3NO2/c1-20-12-5-4-10(16)8-11(12)14(15(17,18)19,22-13(20)21)7-6-9-2-3-9/h4-5,8-9H,2-3H2,1H3
InChIKeyOPJRURLHBIVHSH-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Efavirenz
CID 64139
Rac-Efavirenz
CID 3203
6,8-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 475395
6-chloro-4-(2-cyclopropylethynyl)-8-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 475397
6-chloro-4-[2-(1-hydroxycyclopropyl)ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 487648
(4S)-6-chloro-4-(2-phenylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 477165
(4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazine
CID 18736230
(4S)-6-chloro-4-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 44332197
Dihydro efavirenz, (E)-
CID 71587736
Efavirenz, (R)-
CID 477099
6-chloro-4-isopentyloxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 485930
6-chloro-4-(cyclopropylmethoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 485931

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one (CID 72646780) is 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one is CN1C(=O)OC(C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
The InChIKey is OPJRURLHBIVHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO2/c1-20-12-5-4-10(16)8-11(12)14(15(17,18)19,22-13(20)21)7-6-9-2-3-9/h4-5,8-9H,2-3H2,1H3.
What are the key properties of 6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one?
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one has a molecular weight of 329.71 g/mol, XLogP of 4.10, 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)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one is sourced from PubChem (CID 72646780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).