3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione

C12H3F5N2O3 — CID 20719082

IUPAC3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione
SMILES[C-]#[N+]c1cc(F)c(-n2c(=O)cc(C(F)(F)F)oc2=O)cc1F
InChIInChI=1S/C12H3F5N2O3/c1-18-7-2-6(14)8(3-5(7)13)19-10(20)4-9(12(15,16)17)22-11(19)21/h2-4H
InChIKeyVNJZXMQCNOBARC-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.64
Rot. Bonds1

About 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione

3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione (PubChem CID 20719082) has the molecular formula C12H3F5N2O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione.

Molecular Properties

Compound Name3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione
PubChem CID20719082
Molecular FormulaC12H3F5N2O3
Molecular Weight318.16 g/mol
Exact Mass318.01
IUPAC Name3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione
SMILES[C-]#[N+]c1cc(F)c(-n2c(=O)cc(C(F)(F)F)oc2=O)cc1F
InChIInChI=1S/C12H3F5N2O3/c1-18-7-2-6(14)8(3-5(7)13)19-10(20)4-9(12(15,16)17)22-11(19)21/h2-4H
InChIKeyVNJZXMQCNOBARC-UHFFFAOYSA-N
XLogP2.64
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione?
The IUPAC name of 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione (CID 20719082) is 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione.
What is the SMILES notation for 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione?
The canonical SMILES for 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione is [C-]#[N+]c1cc(F)c(-n2c(=O)cc(C(F)(F)F)oc2=O)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione?
The InChIKey is VNJZXMQCNOBARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F5N2O3/c1-18-7-2-6(14)8(3-5(7)13)19-10(20)4-9(12(15,16)17)22-11(19)21/h2-4H.
What are the key properties of 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione?
3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione has a molecular weight of 318.16 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-isocyanophenyl)-6-(trifluoromethyl)-1,3-oxazine-2,4-dione is sourced from PubChem (CID 20719082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).