6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine

C21H20F6N2O2 — CID 88857869

IUPAC6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine
SMILESCN1COc2ccc(C(c3ccc4c(c3)CN(C)CO4)(C(F)(F)F)C(F)(F)F)cc2C1
InChIInChI=1S/C21H20F6N2O2/c1-28-9-13-7-15(3-5-17(13)30-11-28)19(20(22,23)24,21(25,26)27)16-4-6-18-14(8-16)10-29(2)12-31-18/h3-8H,9-12H2,1-2H3
InChIKeyLTRXHPGBXYAIMV-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.66
Rot. Bonds2

About 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine

6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 88857869) has the molecular formula C21H20F6N2O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine
PubChem CID88857869
Molecular FormulaC21H20F6N2O2
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC Name6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine
SMILESCN1COc2ccc(C(c3ccc4c(c3)CN(C)CO4)(C(F)(F)F)C(F)(F)F)cc2C1
InChIInChI=1S/C21H20F6N2O2/c1-28-9-13-7-15(3-5-17(13)30-11-28)19(20(22,23)24,21(25,26)27)16-4-6-18-14(8-16)10-29(2)12-31-18/h3-8H,9-12H2,1-2H3
InChIKeyLTRXHPGBXYAIMV-UHFFFAOYSA-N
XLogP4.66
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine 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 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine (CID 88857869) is 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine is CN1COc2ccc(C(c3ccc4c(c3)CN(C)CO4)(C(F)(F)F)C(F)(F)F)cc2C1.
What is the InChIKey of 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is LTRXHPGBXYAIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O2/c1-28-9-13-7-15(3-5-17(13)30-11-28)19(20(22,23)24,21(25,26)27)16-4-6-18-14(8-16)10-29(2)12-31-18/h3-8H,9-12H2,1-2H3.
What are the key properties of 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine?
6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 446.39 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 88857869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).