azepane-1-carbonyl fluoride

C7H12FNO — CID 135002399

IUPACazepane-1-carbonyl fluoride
SMILESO=C(F)N1CCCCCC1
InChIInChI=1S/C7H12FNO/c8-7(10)9-5-3-1-2-4-6-9/h1-6H2
InChIKeyTYWWRFDOZHLWPB-UHFFFAOYSA-N
MW145.18 g/mol
LogP1.95
Rot. Bonds

About azepane-1-carbonyl fluoride

azepane-1-carbonyl fluoride (PubChem CID 135002399) has the molecular formula C7H12FNO and a molecular weight of 145.18 g/mol. Its IUPAC name is azepane-1-carbonyl fluoride.

Molecular Properties

Compound Nameazepane-1-carbonyl fluoride
PubChem CID135002399
Molecular FormulaC7H12FNO
Molecular Weight145.18 g/mol
Exact Mass145.09
IUPAC Nameazepane-1-carbonyl fluoride
SMILESO=C(F)N1CCCCCC1
InChIInChI=1S/C7H12FNO/c8-7(10)9-5-3-1-2-4-6-9/h1-6H2
InChIKeyTYWWRFDOZHLWPB-UHFFFAOYSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 azepane-1-carbonyl fluoride?
The IUPAC name of azepane-1-carbonyl fluoride (CID 135002399) is azepane-1-carbonyl fluoride.
What is the SMILES notation for azepane-1-carbonyl fluoride?
The canonical SMILES for azepane-1-carbonyl fluoride is O=C(F)N1CCCCCC1.
What is the InChIKey of azepane-1-carbonyl fluoride?
The InChIKey is TYWWRFDOZHLWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO/c8-7(10)9-5-3-1-2-4-6-9/h1-6H2.
What are the key properties of azepane-1-carbonyl fluoride?
azepane-1-carbonyl fluoride has a molecular weight of 145.18 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepane-1-carbonyl fluoride is sourced from PubChem (CID 135002399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).