CID 173486813

C9H13BFNO2 — CID 173486813

IUPAC—
SMILES[B]N1CCCC(=C(F)C(=O)OCC)C1
InChIInChI=1S/C9H13BFNO2/c1-2-14-9(13)8(11)7-4-3-5-12(10)6-7/h2-6H2,1H3
InChIKeyNBULNLQFZHRCEN-UHFFFAOYSA-N
MW197.02 g/mol
LogP0.95
Rot. Bonds2

About CID 173486813

CID 173486813 (PubChem CID 173486813) has the molecular formula C9H13BFNO2 and a molecular weight of 197.02 g/mol.

Molecular Properties

Compound NameCID 173486813
PubChem CID173486813
Molecular FormulaC9H13BFNO2
Molecular Weight197.02 g/mol
Exact Mass197.10
IUPAC Name—
SMILES[B]N1CCCC(=C(F)C(=O)OCC)C1
InChIInChI=1S/C9H13BFNO2/c1-2-14-9(13)8(11)7-4-3-5-12(10)6-7/h2-6H2,1H3
InChIKeyNBULNLQFZHRCEN-UHFFFAOYSA-N
XLogP0.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.02
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173486813?
The IUPAC name of CID 173486813 (CID 173486813) is not available.
What is the SMILES notation for CID 173486813?
The canonical SMILES for CID 173486813 is [B]N1CCCC(=C(F)C(=O)OCC)C1.
What is the InChIKey of CID 173486813?
The InChIKey is NBULNLQFZHRCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BFNO2/c1-2-14-9(13)8(11)7-4-3-5-12(10)6-7/h2-6H2,1H3.
What are the key properties of CID 173486813?
CID 173486813 has a molecular weight of 197.02 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173486813 is sourced from PubChem (CID 173486813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).