CID 88897774

C10H12BFO — CID 88897774

IUPAC—
SMILES[B]c1ccc(OCCCC)c(F)c1
InChIInChI=1S/C10H12BFO/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h4-5,7H,2-3,6H2,1H3
InChIKeyBIYRDOFYALFKAV-UHFFFAOYSA-N
MW178.02 g/mol
LogP1.80
Rot. Bonds4

About CID 88897774

CID 88897774 (PubChem CID 88897774) has the molecular formula C10H12BFO and a molecular weight of 178.02 g/mol.

Molecular Properties

Compound NameCID 88897774
PubChem CID88897774
Molecular FormulaC10H12BFO
Molecular Weight178.02 g/mol
Exact Mass178.10
IUPAC Name—
SMILES[B]c1ccc(OCCCC)c(F)c1
InChIInChI=1S/C10H12BFO/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h4-5,7H,2-3,6H2,1H3
InChIKeyBIYRDOFYALFKAV-UHFFFAOYSA-N
XLogP1.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88897774?
The IUPAC name of CID 88897774 (CID 88897774) is not available.
What is the SMILES notation for CID 88897774?
The canonical SMILES for CID 88897774 is [B]c1ccc(OCCCC)c(F)c1.
What is the InChIKey of CID 88897774?
The InChIKey is BIYRDOFYALFKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BFO/c1-2-3-6-13-10-5-4-8(11)7-9(10)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of CID 88897774?
CID 88897774 has a molecular weight of 178.02 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88897774 is sourced from PubChem (CID 88897774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).