2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine

C17H8F7NO — CID 175979724

IUPAC2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine
SMILESC#CCN1CC(F)(F)Oc2cc(F)c(-c3cc(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C17H8F7NO/c1-2-3-25-7-17(23,24)26-13-6-10(18)8(5-12(13)25)9-4-11(19)15(21)16(22)14(9)20/h1,4-6H,3,7H2
InChIKeyODPNSRTWAMNGGD-UHFFFAOYSA-N
MW375.24 g/mol
LogP4.47
Rot. Bonds2

About 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine

2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine (PubChem CID 175979724) has the molecular formula C17H8F7NO and a molecular weight of 375.24 g/mol. Its IUPAC name is 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine.

Molecular Properties

Compound Name2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine
PubChem CID175979724
Molecular FormulaC17H8F7NO
Molecular Weight375.24 g/mol
Exact Mass375.05
IUPAC Name2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine
SMILESC#CCN1CC(F)(F)Oc2cc(F)c(-c3cc(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C17H8F7NO/c1-2-3-25-7-17(23,24)26-13-6-10(18)8(5-12(13)25)9-4-11(19)15(21)16(22)14(9)20/h1,4-6H,3,7H2
InChIKeyODPNSRTWAMNGGD-UHFFFAOYSA-N
XLogP4.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine?
The IUPAC name of 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine (CID 175979724) is 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine.
What is the SMILES notation for 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine?
The canonical SMILES for 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine is C#CCN1CC(F)(F)Oc2cc(F)c(-c3cc(F)c(F)c(F)c3F)cc21.
What is the InChIKey of 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine?
The InChIKey is ODPNSRTWAMNGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F7NO/c1-2-3-25-7-17(23,24)26-13-6-10(18)8(5-12(13)25)9-4-11(19)15(21)16(22)14(9)20/h1,4-6H,3,7H2.
What are the key properties of 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine?
2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine has a molecular weight of 375.24 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-4-prop-2-ynyl-6-(2,3,4,5-tetrafluorophenyl)-3H-1,4-benzoxazine is sourced from PubChem (CID 175979724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).