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

C33H22F12N2O2 — CID 59742414

IUPAC6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)c1cccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4cccc(C(F)(F)F)c4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)c1
InChIInChI=1S/C33H22F12N2O2/c34-30(35,36)23-3-1-5-25(13-23)46-15-19-11-21(7-9-27(19)48-17-46)29(32(40,41)42,33(43,44)45)22-8-10-28-20(12-22)16-47(18-49-28)26-6-2-4-24(14-26)31(37,38)39/h1-14H,15-18H2
InChIKeyCWTLCLXLSJZPCZ-UHFFFAOYSA-N
MW706.53 g/mol
LogP9.85
Rot. Bonds4

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

6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 59742414) has the molecular formula C33H22F12N2O2 and a molecular weight of 706.53 g/mol. Its IUPAC name is 6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID59742414
Molecular FormulaC33H22F12N2O2
Molecular Weight706.53 g/mol
Exact Mass706.15
IUPAC Name6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)c1cccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4cccc(C(F)(F)F)c4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)c1
InChIInChI=1S/C33H22F12N2O2/c34-30(35,36)23-3-1-5-25(13-23)46-15-19-11-21(7-9-27(19)48-17-46)29(32(40,41)42,33(43,44)45)22-8-10-28-20(12-22)16-47(18-49-28)26-6-2-4-24(14-26)31(37,38)39/h1-14H,15-18H2
InChIKeyCWTLCLXLSJZPCZ-UHFFFAOYSA-N
XLogP9.85
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.53
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine (CID 59742414) is 6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine is FC(F)(F)c1cccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4cccc(C(F)(F)F)c4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)c1.
What is the InChIKey of 6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is CWTLCLXLSJZPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F12N2O2/c34-30(35,36)23-3-1-5-25(13-23)46-15-19-11-21(7-9-27(19)48-17-46)29(32(40,41)42,33(43,44)45)22-8-10-28-20(12-22)16-47(18-49-28)26-6-2-4-24(14-26)31(37,38)39/h1-14H,15-18H2.
What are the key properties of 6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
6-[1,1,1,3,3,3-hexafluoro-2-[3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 706.53 g/mol, XLogP of 9.85, 4 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-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 59742414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).