1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one

C11H9ClF3NO2 — CID 166358373

IUPAC1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCOc2cc(Cl)ccc21
InChIInChI=1S/C11H9ClF3NO2/c12-7-1-2-8-9(5-7)18-4-3-16(8)10(17)6-11(13,14)15/h1-2,5H,3-4,6H2
InChIKeyMSAUNSQOGCGWSI-UHFFFAOYSA-N
MW279.64 g/mol
LogP3.02
Rot. Bonds1

About 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one

1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 166358373) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.64 g/mol. Its IUPAC name is 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one
PubChem CID166358373
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.64 g/mol
Exact Mass279.03
IUPAC Name1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCOc2cc(Cl)ccc21
InChIInChI=1S/C11H9ClF3NO2/c12-7-1-2-8-9(5-7)18-4-3-16(8)10(17)6-11(13,14)15/h1-2,5H,3-4,6H2
InChIKeyMSAUNSQOGCGWSI-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.64
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one with MolForge

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Related Compounds

4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazine-1-carbonitrile
CID 138460504
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-fluorophenyl)ethanone
CID 110639441
1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-3,3,3-trifluoropropan-1-one
CID 166223828
3-amino-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632908
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-fluorophenoxy)ethanone
CID 110714320
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenoxyethanone
CID 110639446
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925
2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880548
N-(2-acetamido-5-chlorophenyl)-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56562070
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699520
6-chloro-N,N-diethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639469
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one
CID 110639448

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one (CID 166358373) is 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCOc2cc(Cl)ccc21.
What is the InChIKey of 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is MSAUNSQOGCGWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c12-7-1-2-8-9(5-7)18-4-3-16(8)10(17)6-11(13,14)15/h1-2,5H,3-4,6H2.
What are the key properties of 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one?
1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 279.64 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 166358373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).