CID 59612023

C10H12BFO — CID 59612023

IUPAC—
SMILES[B]CC(O)(CC)c1cccc(F)c1
InChIInChI=1S/C10H12BFO/c1-2-10(13,7-11)8-4-3-5-9(12)6-8/h3-6,13H,2,7H2,1H3
InChIKeyLSKOWPLJGFNRRH-UHFFFAOYSA-N
MW178.02 g/mol
LogP2.01
Rot. Bonds3

About CID 59612023

CID 59612023 (PubChem CID 59612023) has the molecular formula C10H12BFO and a molecular weight of 178.02 g/mol.

Molecular Properties

Compound NameCID 59612023
PubChem CID59612023
Molecular FormulaC10H12BFO
Molecular Weight178.02 g/mol
Exact Mass178.10
IUPAC Name—
SMILES[B]CC(O)(CC)c1cccc(F)c1
InChIInChI=1S/C10H12BFO/c1-2-10(13,7-11)8-4-3-5-9(12)6-8/h3-6,13H,2,7H2,1H3
InChIKeyLSKOWPLJGFNRRH-UHFFFAOYSA-N
XLogP2.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(3-fluorophenyl)butan-2-ol
CID 114872358
3-(3-fluorophenyl)-5-methylheptan-3-ol
CID 114872328
3-(3-fluorophenyl)oct-6-yn-3-ol
CID 114872593
3-[3-(3-hydroxypentan-3-yl)phenyl]pentan-3-ol
CID 44630004
3-(3-fluorophenyl)pent-1-en-3-ol
CID 114872435
(2S)-2-(3-fluorophenyl)pentan-2-ol
CID 93299056
1-(4-ethylphenyl)-1-(3-fluorophenyl)propan-1-ol
CID 114872344
1-(3-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 114872417
1-(5-ethyl-2-pyridinyl)-2-(3-fluorophenyl)butan-2-ol
CID 114872587
1-bromo-1-(3-fluorophenyl)ethanol
CID 143635660
1-(2-ethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)butan-2-ol
CID 114872482
1-(3-chloro-4-pyridinyl)-2-(3-fluorophenyl)butan-2-ol
CID 114872585

Frequently Asked Questions

What is the IUPAC name of CID 59612023?
The IUPAC name of CID 59612023 (CID 59612023) is not available.
What is the SMILES notation for CID 59612023?
The canonical SMILES for CID 59612023 is [B]CC(O)(CC)c1cccc(F)c1.
What is the InChIKey of CID 59612023?
The InChIKey is LSKOWPLJGFNRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BFO/c1-2-10(13,7-11)8-4-3-5-9(12)6-8/h3-6,13H,2,7H2,1H3.
What are the key properties of CID 59612023?
CID 59612023 has a molecular weight of 178.02 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59612023 is sourced from PubChem (CID 59612023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).