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

C16H12F3N3O3S — CID 67243729

IUPAC1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile
SMILESN#Cc1cnc2c(c1)N(S(=O)(=O)c1ccc(CC(F)(F)F)cc1)CCO2
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)8-11-1-3-13(4-2-11)26(23,24)22-5-6-25-15-14(22)7-12(9-20)10-21-15/h1-4,7,10H,5-6,8H2
InChIKeyJEHGQCTXVYDXSL-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.65
Rot. Bonds3

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

1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile (PubChem CID 67243729) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile
PubChem CID67243729
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile
SMILESN#Cc1cnc2c(c1)N(S(=O)(=O)c1ccc(CC(F)(F)F)cc1)CCO2
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)8-11-1-3-13(4-2-11)26(23,24)22-5-6-25-15-14(22)7-12(9-20)10-21-15/h1-4,7,10H,5-6,8H2
InChIKeyJEHGQCTXVYDXSL-UHFFFAOYSA-N
XLogP2.65
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile?
The IUPAC name of 1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile (CID 67243729) is 1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile?
The canonical SMILES for 1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile is N#Cc1cnc2c(c1)N(S(=O)(=O)c1ccc(CC(F)(F)F)cc1)CCO2.
What is the InChIKey of 1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile?
The InChIKey is JEHGQCTXVYDXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c17-16(18,19)8-11-1-3-13(4-2-11)26(23,24)22-5-6-25-15-14(22)7-12(9-20)10-21-15/h1-4,7,10H,5-6,8H2.
What are the key properties of 1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile?
1-[4-(2,2,2-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 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroethyl)phenyl]sulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-7-carbonitrile is sourced from PubChem (CID 67243729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).