3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol

C28H26F7NO4 — CID 24767852

IUPAC3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol
SMILESCC(C)C(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C28H26F7NO4/c1-16(2)24(37)14-36-22-11-5-10-21(17-6-3-9-20(12-17)40-28(33,34)35)25(22)38-15-23(36)18-7-4-8-19(13-18)39-27(31,32)26(29)30/h3-13,16,23-24,26,37H,14-15H2,1-2H3
InChIKeyCNUCPBTXDKEBIW-UHFFFAOYSA-N
MW573.51 g/mol
LogP7.45
Rot. Bonds9

About 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol

3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol (PubChem CID 24767852) has the molecular formula C28H26F7NO4 and a molecular weight of 573.51 g/mol. Its IUPAC name is 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol
PubChem CID24767852
Molecular FormulaC28H26F7NO4
Molecular Weight573.51 g/mol
Exact Mass573.18
IUPAC Name3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol
SMILESCC(C)C(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C28H26F7NO4/c1-16(2)24(37)14-36-22-11-5-10-21(17-6-3-9-20(12-17)40-28(33,34)35)25(22)38-15-23(36)18-7-4-8-19(13-18)39-27(31,32)26(29)30/h3-13,16,23-24,26,37H,14-15H2,1-2H3
InChIKeyCNUCPBTXDKEBIW-UHFFFAOYSA-N
XLogP7.45
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol?
The IUPAC name of 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol (CID 24767852) is 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol.
What is the SMILES notation for 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol?
The canonical SMILES for 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol is CC(C)C(O)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol?
The InChIKey is CNUCPBTXDKEBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F7NO4/c1-16(2)24(37)14-36-22-11-5-10-21(17-6-3-9-20(12-17)40-28(33,34)35)25(22)38-15-23(36)18-7-4-8-19(13-18)39-27(31,32)26(29)30/h3-13,16,23-24,26,37H,14-15H2,1-2H3.
What are the key properties of 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol?
3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol has a molecular weight of 573.51 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butan-2-ol is sourced from PubChem (CID 24767852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).