CID 166107318

C7H11BFNO2 — CID 166107318

IUPAC—
SMILES[B]/C=C/CNC(=O)COCCF
InChIInChI=1S/C7H11BFNO2/c8-2-1-4-10-7(11)6-12-5-3-9/h1-2H,3-6H2,(H,10,11)/b2-1+
InChIKeyYRACAWLURPRSBC-OWOJBTEDSA-N
MW170.98 g/mol
LogP-0.23
Rot. Bonds6

About CID 166107318

CID 166107318 (PubChem CID 166107318) has the molecular formula C7H11BFNO2 and a molecular weight of 170.98 g/mol.

Molecular Properties

Compound NameCID 166107318
PubChem CID166107318
Molecular FormulaC7H11BFNO2
Molecular Weight170.98 g/mol
Exact Mass171.09
IUPAC Name—
SMILES[B]/C=C/CNC(=O)COCCF
InChIInChI=1S/C7H11BFNO2/c8-2-1-4-10-7(11)6-12-5-3-9/h1-2H,3-6H2,(H,10,11)/b2-1+
InChIKeyYRACAWLURPRSBC-OWOJBTEDSA-N
XLogP-0.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.98
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166107318?
The IUPAC name of CID 166107318 (CID 166107318) is not available.
What is the SMILES notation for CID 166107318?
The canonical SMILES for CID 166107318 is [B]/C=C/CNC(=O)COCCF.
What is the InChIKey of CID 166107318?
The InChIKey is YRACAWLURPRSBC-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H11BFNO2/c8-2-1-4-10-7(11)6-12-5-3-9/h1-2H,3-6H2,(H,10,11)/b2-1+.
What are the key properties of CID 166107318?
CID 166107318 has a molecular weight of 170.98 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166107318 is sourced from PubChem (CID 166107318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).