(E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one

C10H16FNO — CID 131234075

IUPAC(E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCCC(F)C1
InChIInChI=1S/C10H16FNO/c1-2-5-10(13)12-7-4-3-6-9(11)8-12/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyCQMYTIQLVCXEMU-GORDUTHDSA-N
MW185.24 g/mol
LogP1.91
Rot. Bonds1

About (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one

(E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one (PubChem CID 131234075) has the molecular formula C10H16FNO and a molecular weight of 185.24 g/mol. Its IUPAC name is (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one
PubChem CID131234075
Molecular FormulaC10H16FNO
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name(E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCCC(F)C1
InChIInChI=1S/C10H16FNO/c1-2-5-10(13)12-7-4-3-6-9(11)8-12/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyCQMYTIQLVCXEMU-GORDUTHDSA-N
XLogP1.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one (CID 131234075) is (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one is C/C=C/C(=O)N1CCCCC(F)C1.
What is the InChIKey of (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one?
The InChIKey is CQMYTIQLVCXEMU-GORDUTHDSA-N. The full InChI is InChI=1S/C10H16FNO/c1-2-5-10(13)12-7-4-3-6-9(11)8-12/h2,5,9H,3-4,6-8H2,1H3/b5-2+.
What are the key properties of (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one?
(E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one has a molecular weight of 185.24 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-fluoroazepan-1-yl)but-2-en-1-one is sourced from PubChem (CID 131234075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).