CID 88574069

C7H8BF3O — CID 88574069

IUPAC—
SMILES[B]CC(=O)C1(C(F)(F)F)CCC1
InChIInChI=1S/C7H8BF3O/c8-4-5(12)6(2-1-3-6)7(9,10)11/h1-4H2
InChIKeyVTVPLXTZMVCFPC-UHFFFAOYSA-N
MW175.95 g/mol
LogP1.87
Rot. Bonds2

About CID 88574069

CID 88574069 (PubChem CID 88574069) has the molecular formula C7H8BF3O and a molecular weight of 175.95 g/mol.

Molecular Properties

Compound NameCID 88574069
PubChem CID88574069
Molecular FormulaC7H8BF3O
Molecular Weight175.95 g/mol
Exact Mass176.06
IUPAC Name—
SMILES[B]CC(=O)C1(C(F)(F)F)CCC1
InChIInChI=1S/C7H8BF3O/c8-4-5(12)6(2-1-3-6)7(9,10)11/h1-4H2
InChIKeyVTVPLXTZMVCFPC-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.95
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88574069?
The IUPAC name of CID 88574069 (CID 88574069) is not available.
What is the SMILES notation for CID 88574069?
The canonical SMILES for CID 88574069 is [B]CC(=O)C1(C(F)(F)F)CCC1.
What is the InChIKey of CID 88574069?
The InChIKey is VTVPLXTZMVCFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF3O/c8-4-5(12)6(2-1-3-6)7(9,10)11/h1-4H2.
What are the key properties of CID 88574069?
CID 88574069 has a molecular weight of 175.95 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88574069 is sourced from PubChem (CID 88574069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).