(2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine

C19H20F6N2O2 — CID 23391833

IUPAC(2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine
SMILESCC(C)Oc1cc(C(F)(F)F)c2cc3c(cc2n1)O[C@H](C)[C@@H](C)N3CC(F)(F)F
InChIInChI=1S/C19H20F6N2O2/c1-9(2)28-17-6-13(19(23,24)25)12-5-15-16(7-14(12)26-17)29-11(4)10(3)27(15)8-18(20,21)22/h5-7,9-11H,8H2,1-4H3/t10-,11-/m1/s1
InChIKeyCVXFVJIGARERRW-GHMZBOCLSA-N
MW422.37 g/mol
LogP5.58
Rot. Bonds3

About (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine

(2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine (PubChem CID 23391833) has the molecular formula C19H20F6N2O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine.

Molecular Properties

Compound Name(2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine
PubChem CID23391833
Molecular FormulaC19H20F6N2O2
Molecular Weight422.37 g/mol
Exact Mass422.14
IUPAC Name(2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine
SMILESCC(C)Oc1cc(C(F)(F)F)c2cc3c(cc2n1)O[C@H](C)[C@@H](C)N3CC(F)(F)F
InChIInChI=1S/C19H20F6N2O2/c1-9(2)28-17-6-13(19(23,24)25)12-5-15-16(7-14(12)26-17)29-11(4)10(3)27(15)8-18(20,21)22/h5-7,9-11H,8H2,1-4H3/t10-,11-/m1/s1
InChIKeyCVXFVJIGARERRW-GHMZBOCLSA-N
XLogP5.58
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine?
The IUPAC name of (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine (CID 23391833) is (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine.
What is the SMILES notation for (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine?
The canonical SMILES for (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine is CC(C)Oc1cc(C(F)(F)F)c2cc3c(cc2n1)O[C@H](C)[C@@H](C)N3CC(F)(F)F.
What is the InChIKey of (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine?
The InChIKey is CVXFVJIGARERRW-GHMZBOCLSA-N. The full InChI is InChI=1S/C19H20F6N2O2/c1-9(2)28-17-6-13(19(23,24)25)12-5-15-16(7-14(12)26-17)29-11(4)10(3)27(15)8-18(20,21)22/h5-7,9-11H,8H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine?
(2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine has a molecular weight of 422.37 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dimethyl-7-propan-2-yloxy-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-2,3-dihydropyrido[3,2-g][1,4]benzoxazine is sourced from PubChem (CID 23391833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).