6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine

C18H13F8NO2 — CID 10895213

IUPAC6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc2c(c1)N(Cc1cccc(OC(F)(F)C(F)F)c1)CC(C(F)(F)F)O2
InChIInChI=1S/C18H13F8NO2/c19-11-4-5-14-13(7-11)27(9-15(28-14)17(22,23)24)8-10-2-1-3-12(6-10)29-18(25,26)16(20)21/h1-7,15-16H,8-9H2
InChIKeyUDCBSRNVHZHPOZ-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.39
Rot. Bonds5

About 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine

6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 10895213) has the molecular formula C18H13F8NO2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID10895213
Molecular FormulaC18H13F8NO2
Molecular Weight427.29 g/mol
Exact Mass427.08
IUPAC Name6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc2c(c1)N(Cc1cccc(OC(F)(F)C(F)F)c1)CC(C(F)(F)F)O2
InChIInChI=1S/C18H13F8NO2/c19-11-4-5-14-13(7-11)27(9-15(28-14)17(22,23)24)8-10-2-1-3-12(6-10)29-18(25,26)16(20)21/h1-7,15-16H,8-9H2
InChIKeyUDCBSRNVHZHPOZ-UHFFFAOYSA-N
XLogP5.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine (CID 10895213) is 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine is Fc1ccc2c(c1)N(Cc1cccc(OC(F)(F)C(F)F)c1)CC(C(F)(F)F)O2.
What is the InChIKey of 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is UDCBSRNVHZHPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F8NO2/c19-11-4-5-14-13(7-11)27(9-15(28-14)17(22,23)24)8-10-2-1-3-12(6-10)29-18(25,26)16(20)21/h1-7,15-16H,8-9H2.
What are the key properties of 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine?
6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 427.29 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-2-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 10895213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).