2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine

C23H16F7NO3 — CID 175927364

IUPAC2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine
SMILESCOc1ccc(CN2CC(F)(F)Oc3cc(F)c(-c4c(F)c(F)c(OC)c(F)c4F)cc32)cc1
InChIInChI=1S/C23H16F7NO3/c1-32-12-5-3-11(4-6-12)9-31-10-23(29,30)34-16-8-14(24)13(7-15(16)31)17-18(25)20(27)22(33-2)21(28)19(17)26/h3-8H,9-10H2,1-2H3
InChIKeyAOBOSVMINWRNGJ-UHFFFAOYSA-N
MW487.37 g/mol
LogP6.06
Rot. Bonds5

About 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine

2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine (PubChem CID 175927364) has the molecular formula C23H16F7NO3 and a molecular weight of 487.37 g/mol. Its IUPAC name is 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine.

Molecular Properties

Compound Name2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine
PubChem CID175927364
Molecular FormulaC23H16F7NO3
Molecular Weight487.37 g/mol
Exact Mass487.10
IUPAC Name2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine
SMILESCOc1ccc(CN2CC(F)(F)Oc3cc(F)c(-c4c(F)c(F)c(OC)c(F)c4F)cc32)cc1
InChIInChI=1S/C23H16F7NO3/c1-32-12-5-3-11(4-6-12)9-31-10-23(29,30)34-16-8-14(24)13(7-15(16)31)17-18(25)20(27)22(33-2)21(28)19(17)26/h3-8H,9-10H2,1-2H3
InChIKeyAOBOSVMINWRNGJ-UHFFFAOYSA-N
XLogP6.06
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.37
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one
CID 169031235
6-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 167523802
2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine
CID 175979724
6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 68788129
1',1'-difluoro-1-[(4-methoxyphenyl)methyl]-5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-cyclobutane]
CID 172759632
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 163371498
1-[(4-methoxyphenyl)methyl]-1',6-dimethylspiro[2H-indole-3,3'-azetidine]
CID 58221657
6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 130430905
6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 163371729
methyl (3S)-3-fluoro-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 97160611

Frequently Asked Questions

What is the IUPAC name of 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine?
The IUPAC name of 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine (CID 175927364) is 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine.
What is the SMILES notation for 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine?
The canonical SMILES for 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine is COc1ccc(CN2CC(F)(F)Oc3cc(F)c(-c4c(F)c(F)c(OC)c(F)c4F)cc32)cc1.
What is the InChIKey of 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine?
The InChIKey is AOBOSVMINWRNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7NO3/c1-32-12-5-3-11(4-6-12)9-31-10-23(29,30)34-16-8-14(24)13(7-15(16)31)17-18(25)20(27)22(33-2)21(28)19(17)26/h3-8H,9-10H2,1-2H3.
What are the key properties of 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine?
2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine has a molecular weight of 487.37 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine is sourced from PubChem (CID 175927364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).