1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione

C19H10F17NO3 — CID 11411015

IUPAC1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2
InChIKeyJRKNOQQQWMFWME-UHFFFAOYSA-N
MW623.26 g/mol
LogP6.74
Rot. Bonds10

About 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione (PubChem CID 11411015) has the molecular formula C19H10F17NO3 and a molecular weight of 623.26 g/mol. Its IUPAC name is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione
PubChem CID11411015
Molecular FormulaC19H10F17NO3
Molecular Weight623.26 g/mol
Exact Mass623.04
IUPAC Name1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2
InChIKeyJRKNOQQQWMFWME-UHFFFAOYSA-N
XLogP6.74
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.26
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione with MolForge

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Related Compounds

Isatoic Anhydride
CID 8359
Methyl N,N-dimethylanthranilate
CID 82336
N-Methylisatoic anhydride
CID 25160
5-Fluoroisatoic anhydride
CID 288560
N-Benzylisatoic anhydride
CID 520756
N-ethylisatoic anhydride
CID 3249856
1,5-Dioxo-5H-pyrrolo[1,2-a][3,1]benzoxazin-3a(1H)-yl acetate
CID 363568
2-(2-Oxo-1-piperidinyl)benzoic acid
CID 11665705
N-Allylisatoic anhydride
CID 735787
ethyl (2,4-dioxo-2H-3,1-benzoxazin-1(4H)-yl)acetate
CID 3568603
N-(cyclopropylmethyl)isatoic anhydride
CID 11672969
1-Benzyl-6-chloro-1H-benzo[d][1,3]oxazine-2,4-dione
CID 12223321

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione (CID 11411015) is 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione is O=c1oc(=O)n(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione?
The InChIKey is JRKNOQQQWMFWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2.
What are the key properties of 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione?
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione has a molecular weight of 623.26 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 11411015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).