2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one

C12H9ClF3NO2 — CID 13423081

IUPAC2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCCC(Cl)c1nc2c(C(F)(F)F)cccc2c(=O)o1
InChIInChI=1S/C12H9ClF3NO2/c1-2-8(13)10-17-9-6(11(18)19-10)4-3-5-7(9)12(14,15)16/h3-5,8H,2H2,1H3
InChIKeyFCZXFTQRMCBGLM-UHFFFAOYSA-N
MW291.66 g/mol
LogP3.90
Rot. Bonds2

About 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one

2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one (PubChem CID 13423081) has the molecular formula C12H9ClF3NO2 and a molecular weight of 291.66 g/mol. Its IUPAC name is 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one
PubChem CID13423081
Molecular FormulaC12H9ClF3NO2
Molecular Weight291.66 g/mol
Exact Mass291.03
IUPAC Name2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESCCC(Cl)c1nc2c(C(F)(F)F)cccc2c(=O)o1
InChIInChI=1S/C12H9ClF3NO2/c1-2-8(13)10-17-9-6(11(18)19-10)4-3-5-7(9)12(14,15)16/h3-5,8H,2H2,1H3
InChIKeyFCZXFTQRMCBGLM-UHFFFAOYSA-N
XLogP3.90
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-2-phenyl-4H-3,1-benzoxazin-4-one
CID 784738
Acetanthranil
CID 68236
2-(2-chlorophenyl)-8-methyl-4H-3,1-benzoxazin-4-one
CID 694916
2-(trifluoromethyl)-4H-3,1-benzoxazin-4-one
CID 914899
4H-3,1-Benzoxazine-4-one, 2-heptafluoropropyl-
CID 19389555
4H-3,1-Benzoxazine-4-one, 2-pentafluoroethyl-
CID 21731457
2-(3-Tolyl)-4H-3,1-benzoxazin-4-one
CID 708712
6-Methyl-2-(trifluoromethyl)-4H-3,1-benzoxazin-4-one
CID 14542117
2-Tert-butyl-3,1-benzoxazin-4-one
CID 806239
2-Propyl-3,1-benzoxazin-4-one
CID 823661
2,8-Dimethyl-4h-benzo[d][1,3]oxazin-4-one
CID 12290092
2-(2,6-Difluorophenyl)-4H-3,1-benzoxazin-4-one (8)
CID 15938091

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one (CID 13423081) is 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one is CCC(Cl)c1nc2c(C(F)(F)F)cccc2c(=O)o1.
What is the InChIKey of 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one?
The InChIKey is FCZXFTQRMCBGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO2/c1-2-8(13)10-17-9-6(11(18)19-10)4-3-5-7(9)12(14,15)16/h3-5,8H,2H2,1H3.
What are the key properties of 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one?
2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one has a molecular weight of 291.66 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropropyl)-8-(trifluoromethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 13423081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).