N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide

C21H11F7N2O4 — CID 169031218

IUPACN-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(-c3c(F)c(F)c(N(C(C)=O)C(C)=O)c(F)c3F)cc21
InChIInChI=1S/C21H11F7N2O4/c1-4-5-29-12-6-10(11(22)7-13(12)34-21(27,28)20(29)33)14-15(23)17(25)19(18(26)16(14)24)30(8(2)31)9(3)32/h1,6-7H,5H2,2-3H3
InChIKeyDYVOJQLJFGPLCI-UHFFFAOYSA-N
MW488.32 g/mol
LogP3.90
Rot. Bonds3

About N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide

N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide (PubChem CID 169031218) has the molecular formula C21H11F7N2O4 and a molecular weight of 488.32 g/mol. Its IUPAC name is N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide
PubChem CID169031218
Molecular FormulaC21H11F7N2O4
Molecular Weight488.32 g/mol
Exact Mass488.06
IUPAC NameN-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide
SMILESC#CCN1C(=O)C(F)(F)Oc2cc(F)c(-c3c(F)c(F)c(N(C(C)=O)C(C)=O)c(F)c3F)cc21
InChIInChI=1S/C21H11F7N2O4/c1-4-5-29-12-6-10(11(22)7-13(12)34-21(27,28)20(29)33)14-15(23)17(25)19(18(26)16(14)24)30(8(2)31)9(3)32/h1,6-7H,5H2,2-3H3
InChIKeyDYVOJQLJFGPLCI-UHFFFAOYSA-N
XLogP3.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide?
The IUPAC name of N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide (CID 169031218) is N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide?
The canonical SMILES for N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide is C#CCN1C(=O)C(F)(F)Oc2cc(F)c(-c3c(F)c(F)c(N(C(C)=O)C(C)=O)c(F)c3F)cc21.
What is the InChIKey of N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide?
The InChIKey is DYVOJQLJFGPLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F7N2O4/c1-4-5-29-12-6-10(11(22)7-13(12)34-21(27,28)20(29)33)14-15(23)17(25)19(18(26)16(14)24)30(8(2)31)9(3)32/h1,6-7H,5H2,2-3H3.
What are the key properties of N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide?
N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide has a molecular weight of 488.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 169031218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).