N-(2H-benzotriazol-5-yl)carbamoyl fluoride

C7H5FN4O — CID 58763674

IUPACN-(2H-benzotriazol-5-yl)carbamoyl fluoride
SMILESO=C(F)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C7H5FN4O/c8-7(13)9-4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H,9,13)(H,10,11,12)
InChIKeyHGGQESLGNRNPQR-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.46
Rot. Bonds1

About N-(2H-benzotriazol-5-yl)carbamoyl fluoride

N-(2H-benzotriazol-5-yl)carbamoyl fluoride (PubChem CID 58763674) has the molecular formula C7H5FN4O and a molecular weight of 180.14 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-yl)carbamoyl fluoride.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-yl)carbamoyl fluoride
PubChem CID58763674
Molecular FormulaC7H5FN4O
Molecular Weight180.14 g/mol
Exact Mass180.04
IUPAC NameN-(2H-benzotriazol-5-yl)carbamoyl fluoride
SMILESO=C(F)Nc1ccc2n[nH]nc2c1
InChIInChI=1S/C7H5FN4O/c8-7(13)9-4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H,9,13)(H,10,11,12)
InChIKeyHGGQESLGNRNPQR-UHFFFAOYSA-N
XLogP1.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.46
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-(2H-benzotriazol-5-yl)carbamoyl fluoride?
The IUPAC name of N-(2H-benzotriazol-5-yl)carbamoyl fluoride (CID 58763674) is N-(2H-benzotriazol-5-yl)carbamoyl fluoride.
What is the SMILES notation for N-(2H-benzotriazol-5-yl)carbamoyl fluoride?
The canonical SMILES for N-(2H-benzotriazol-5-yl)carbamoyl fluoride is O=C(F)Nc1ccc2n[nH]nc2c1.
What is the InChIKey of N-(2H-benzotriazol-5-yl)carbamoyl fluoride?
The InChIKey is HGGQESLGNRNPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN4O/c8-7(13)9-4-1-2-5-6(3-4)11-12-10-5/h1-3H,(H,9,13)(H,10,11,12).
What are the key properties of N-(2H-benzotriazol-5-yl)carbamoyl fluoride?
N-(2H-benzotriazol-5-yl)carbamoyl fluoride has a molecular weight of 180.14 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-yl)carbamoyl fluoride is sourced from PubChem (CID 58763674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).