6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione

C15H13ClF3NO3 — CID 78206250

IUPAC6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
SMILESO=C1OC2CCC(Cl)CC2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13ClF3NO3/c16-9-4-5-12-11(7-9)13(21)20(14(22)23-12)10-3-1-2-8(6-10)15(17,18)19/h1-3,6,9,11-12H,4-5,7H2
InChIKeyYQKVJGRXTJDFKM-UHFFFAOYSA-N
MW347.72 g/mol
LogP3.96
Rot. Bonds1

About 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione

6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione (PubChem CID 78206250) has the molecular formula C15H13ClF3NO3 and a molecular weight of 347.72 g/mol. Its IUPAC name is 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
PubChem CID78206250
Molecular FormulaC15H13ClF3NO3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC Name6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione
SMILESO=C1OC2CCC(Cl)CC2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H13ClF3NO3/c16-9-4-5-12-11(7-9)13(21)20(14(22)23-12)10-3-1-2-8(6-10)15(17,18)19/h1-3,6,9,11-12H,4-5,7H2
InChIKeyYQKVJGRXTJDFKM-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
5-(2-methylsulfanylethyl)-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-2,4-dione
CID 110189733
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
6-sulfanylidene-5-[3-(trifluoromethyl)phenyl]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
CID 53442419
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
(1S,2S,6R,7R,8S,9R)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21311397
5-ethyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 61314233
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306673
3-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 115007188
5-piperidin-3-yl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 115064963
(3aS,6aR)-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 51416750

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione?
The IUPAC name of 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione (CID 78206250) is 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione.
What is the SMILES notation for 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione?
The canonical SMILES for 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione is O=C1OC2CCC(Cl)CC2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione?
The InChIKey is YQKVJGRXTJDFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO3/c16-9-4-5-12-11(7-9)13(21)20(14(22)23-12)10-3-1-2-8(6-10)15(17,18)19/h1-3,6,9,11-12H,4-5,7H2.
What are the key properties of 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione?
6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione has a molecular weight of 347.72 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxazine-2,4-dione is sourced from PubChem (CID 78206250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).