1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile

C16H12F3N3O3S — CID 67243728

IUPAC1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile
SMILESN#Cc1cnc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)CF)cc1)CCO2
InChIInChI=1S/C16H12F3N3O3S/c17-10-16(18,19)12-1-3-13(4-2-12)26(23,24)22-5-6-25-15-14(22)7-11(8-20)9-21-15/h1-4,7,9H,5-6,10H2
InChIKeyVFCBFDSJUZLENN-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.60
Rot. Bonds4

About 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile

1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile (PubChem CID 67243728) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile.

Molecular Properties

Compound Name1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile
PubChem CID67243728
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile
SMILESN#Cc1cnc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)CF)cc1)CCO2
InChIInChI=1S/C16H12F3N3O3S/c17-10-16(18,19)12-1-3-13(4-2-12)26(23,24)22-5-6-25-15-14(22)7-11(8-20)9-21-15/h1-4,7,9H,5-6,10H2
InChIKeyVFCBFDSJUZLENN-UHFFFAOYSA-N
XLogP2.60
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile?
The IUPAC name of 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile (CID 67243728) is 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile.
What is the SMILES notation for 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile?
The canonical SMILES for 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile is N#Cc1cnc2c(c1)N(S(=O)(=O)c1ccc(C(F)(F)CF)cc1)CCO2.
What is the InChIKey of 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile?
The InChIKey is VFCBFDSJUZLENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c17-10-16(18,19)12-1-3-13(4-2-12)26(23,24)22-5-6-25-15-14(22)7-11(8-20)9-21-15/h1-4,7,9H,5-6,10H2.
What are the key properties of 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile?
1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile has a molecular weight of 383.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile is sourced from PubChem (CID 67243728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).