2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine

C54H36F12N4O4 — CID 159285391

IUPAC2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine
SMILESFC(F)(F)c1cccc(N2COc3c(ccc4c5c(ccc34)CN(c3cccc(C(F)(F)F)c3)CO5)C2)c1.Fc1cc(F)c(N2COc3cc4cc5c(cc4cc3C2)CN(c2c(F)cc(F)cc2F)CO5)c(F)c1
InChIInChI=1S/C28H20F6N2O2.C26H16F6N2O2/c29-27(30,31)19-3-1-5-21(11-19)35-13-17-7-9-24-23(25(17)37-15-35)10-8-18-14-36(16-38-26(18)24)22-6-2-4-20(12-22)28(32,33)34;27-17-5-19(29)25(20(30)6-17)33-9-15-1-13-2-16-10-34(26-21(31)7-18(28)8-22(26)32)12-36-24(16)4-14(13)3-23(15)35-11-33/h1-12H,13-16H2;1-8H,9-12H2
InChIKeyKZLGDOZWXOTZTO-UHFFFAOYSA-N
MW1032.88 g/mol
LogP13.98
Rot. Bonds4

About 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine

2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine (PubChem CID 159285391) has the molecular formula C54H36F12N4O4 and a molecular weight of 1032.88 g/mol. Its IUPAC name is 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine.

Molecular Properties

Compound Name2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine
PubChem CID159285391
Molecular FormulaC54H36F12N4O4
Molecular Weight1032.88 g/mol
Exact Mass1032.25
IUPAC Name2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine
SMILESFC(F)(F)c1cccc(N2COc3c(ccc4c5c(ccc34)CN(c3cccc(C(F)(F)F)c3)CO5)C2)c1.Fc1cc(F)c(N2COc3cc4cc5c(cc4cc3C2)CN(c2c(F)cc(F)cc2F)CO5)c(F)c1
InChIInChI=1S/C28H20F6N2O2.C26H16F6N2O2/c29-27(30,31)19-3-1-5-21(11-19)35-13-17-7-9-24-23(25(17)37-15-35)10-8-18-14-36(16-38-26(18)24)22-6-2-4-20(12-22)28(32,33)34;27-17-5-19(29)25(20(30)6-17)33-9-15-1-13-2-16-10-34(26-21(31)7-18(28)8-22(26)32)12-36-24(16)4-14(13)3-23(15)35-11-33/h1-12H,13-16H2;1-8H,9-12H2
InChIKeyKZLGDOZWXOTZTO-UHFFFAOYSA-N
XLogP13.98
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.88
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine with MolForge

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Related Compounds

3,8-bis(3,4-difluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,8-bis[2-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,10-bis[3-(trifluoromethyl)phenyl]-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-bis(2,4,6-trifluorophenyl)-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
CID 159513449
8-(2-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine
CID 162559488
3-pyridin-3-yl-2,4-dihydropyrido[3,2-e][1,3]oxazine;3-pyridin-4-yl-2,4-dihydropyrido[2,3-e][1,3]oxazine;bis(3-pyridin-4-yl-2,4-dihydropyrido[3,2-e][1,3]oxazine);3-pyrimidin-2-yl-2,4-dihydropyrido[2,3-e][1,3]oxazine;3-pyrimidin-2-yl-2,4-dihydropyrido[3,2-e][1,3]oxazine;3-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 158310266
2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 3722023
2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
CID 43175754
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
1,3,5-trifluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 119010297
3-[8-methyl-6-[2-[8-methyl-3-(3-sulfanylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]benzenethiol
CID 171401441
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
6-[3-(trifluoromethyl)phenyl]-1-oxa-6-azaspiro[2.5]octane
CID 118904692

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine?
The IUPAC name of 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine (CID 159285391) is 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine.
What is the SMILES notation for 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine?
The canonical SMILES for 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine is FC(F)(F)c1cccc(N2COc3c(ccc4c5c(ccc34)CN(c3cccc(C(F)(F)F)c3)CO5)C2)c1.Fc1cc(F)c(N2COc3cc4cc5c(cc4cc3C2)CN(c2c(F)cc(F)cc2F)CO5)c(F)c1.
What is the InChIKey of 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine?
The InChIKey is KZLGDOZWXOTZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O2.C26H16F6N2O2/c29-27(30,31)19-3-1-5-21(11-19)35-13-17-7-9-24-23(25(17)37-15-35)10-8-18-14-36(16-38-26(18)24)22-6-2-4-20(12-22)28(32,33)34;27-17-5-19(29)25(20(30)6-17)33-9-15-1-13-2-16-10-34(26-21(31)7-18(28)8-22(26)32)12-36-24(16)4-14(13)3-23(15)35-11-33/h1-12H,13-16H2;1-8H,9-12H2.
What are the key properties of 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine?
2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine has a molecular weight of 1032.88 g/mol, XLogP of 13.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine is sourced from PubChem (CID 159285391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).