N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride

C9H16F2N2O3 — CID 131979484

IUPACN-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride
SMILESCC(COCC(C)NC(=O)CF)NC(=O)F
InChIInChI=1S/C9H16F2N2O3/c1-6(12-8(14)3-10)4-16-5-7(2)13-9(11)15/h6-7H,3-5H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyOWBPNXUOIFDAFN-UHFFFAOYSA-N
MW238.23 g/mol
LogP0.54
Rot. Bonds7

About N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride

N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride (PubChem CID 131979484) has the molecular formula C9H16F2N2O3 and a molecular weight of 238.23 g/mol. Its IUPAC name is N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride
PubChem CID131979484
Molecular FormulaC9H16F2N2O3
Molecular Weight238.23 g/mol
Exact Mass238.11
IUPAC NameN-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride
SMILESCC(COCC(C)NC(=O)CF)NC(=O)F
InChIInChI=1S/C9H16F2N2O3/c1-6(12-8(14)3-10)4-16-5-7(2)13-9(11)15/h6-7H,3-5H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyOWBPNXUOIFDAFN-UHFFFAOYSA-N
XLogP0.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 50.54
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride?
The IUPAC name of N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride (CID 131979484) is N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride.
What is the SMILES notation for N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride?
The canonical SMILES for N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride is CC(COCC(C)NC(=O)CF)NC(=O)F.
What is the InChIKey of N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride?
The InChIKey is OWBPNXUOIFDAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O3/c1-6(12-8(14)3-10)4-16-5-7(2)13-9(11)15/h6-7H,3-5H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride?
N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride has a molecular weight of 238.23 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(2-fluoroacetyl)amino]propoxy]propan-2-yl]carbamoyl fluoride is sourced from PubChem (CID 131979484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).