[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid

C12H13FN2O4 — CID 21296217

IUPAC[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid
SMILESCC1(C)Cc2cccc(N(NC(=O)O)C(=O)F)c2O1
InChIInChI=1S/C12H13FN2O4/c1-12(2)6-7-4-3-5-8(9(7)19-12)15(10(13)16)14-11(17)18/h3-5,14H,6H2,1-2H3,(H,17,18)
InChIKeyVIANFWIEUHPIJF-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.48
Rot. Bonds1

About [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid

[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid (PubChem CID 21296217) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid.

Molecular Properties

Compound Name[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid
PubChem CID21296217
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid
SMILESCC1(C)Cc2cccc(N(NC(=O)O)C(=O)F)c2O1
InChIInChI=1S/C12H13FN2O4/c1-12(2)6-7-4-3-5-8(9(7)19-12)15(10(13)16)14-11(17)18/h3-5,14H,6H2,1-2H3,(H,17,18)
InChIKeyVIANFWIEUHPIJF-UHFFFAOYSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid?
The IUPAC name of [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid (CID 21296217) is [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid.
What is the SMILES notation for [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid?
The canonical SMILES for [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid is CC1(C)Cc2cccc(N(NC(=O)O)C(=O)F)c2O1.
What is the InChIKey of [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid?
The InChIKey is VIANFWIEUHPIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-12(2)6-7-4-3-5-8(9(7)19-12)15(10(13)16)14-11(17)18/h3-5,14H,6H2,1-2H3,(H,17,18).
What are the key properties of [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid?
[carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid has a molecular weight of 268.24 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [carbonofluoridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamic acid is sourced from PubChem (CID 21296217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).