CID 170791965

C12H20BFO — CID 170791965

IUPAC—
SMILESCC.CC.[B]C(O)c1cc(F)ccc1C
InChIInChI=1S/C8H8BFO.2C2H6/c1-5-2-3-6(10)4-7(5)8(9)11;2*1-2/h2-4,8,11H,1H3;2*1-2H3
InChIKeyGMYZFFIBTCHHNP-UHFFFAOYSA-N
MW210.10 g/mol
LogP3.35
Rot. Bonds1

About CID 170791965

CID 170791965 (PubChem CID 170791965) has the molecular formula C12H20BFO and a molecular weight of 210.10 g/mol.

Molecular Properties

Compound NameCID 170791965
PubChem CID170791965
Molecular FormulaC12H20BFO
Molecular Weight210.10 g/mol
Exact Mass210.16
IUPAC Name—
SMILESCC.CC.[B]C(O)c1cc(F)ccc1C
InChIInChI=1S/C8H8BFO.2C2H6/c1-5-2-3-6(10)4-7(5)8(9)11;2*1-2/h2-4,8,11H,1H3;2*1-2H3
InChIKeyGMYZFFIBTCHHNP-UHFFFAOYSA-N
XLogP3.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.10
LogP ≤ 53.35
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

(1R,2S)-2-amino-1-(5-fluoro-2-methylphenyl)propan-1-ol
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2-amino-1-(5-fluoro-2-methylphenyl)propan-1-ol
CID 84659101
(5-fluoro-2-methylphenyl)-(2,4,6-trifluorophenyl)methanol
CID 63049832
1-(5-fluoro-2-methylphenyl)-2-methylsulfanylethanol
CID 62791337
3,3,3-trifluoro-1-(5-fluoro-2-methylphenyl)propan-1-ol
CID 62791994
(3-fluoro-4-methylphenyl)-(5-fluoro-2-methylphenyl)methanol
CID 62789611
1-(5-fluoro-2-methylphenyl)-4-methylpentan-1-ol
CID 62606774
3-(5-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869759
(1S,2R)-1-amino-1-(5-fluoro-2-methylphenyl)-3-methylbutan-2-ol
CID 171267952
2-ethyl-1-(5-fluoro-2-methylphenyl)butane-1,2-diol
CID 103449382
(5-fluoro-2-methylphenyl)-(2,3,4-trifluorophenyl)methanol
CID 62964628
(4-chlorophenyl)-(5-fluoro-2-methylphenyl)methanol
CID 55133948

Frequently Asked Questions

What is the IUPAC name of CID 170791965?
The IUPAC name of CID 170791965 (CID 170791965) is not available.
What is the SMILES notation for CID 170791965?
The canonical SMILES for CID 170791965 is CC.CC.[B]C(O)c1cc(F)ccc1C.
What is the InChIKey of CID 170791965?
The InChIKey is GMYZFFIBTCHHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BFO.2C2H6/c1-5-2-3-6(10)4-7(5)8(9)11;2*1-2/h2-4,8,11H,1H3;2*1-2H3.
What are the key properties of CID 170791965?
CID 170791965 has a molecular weight of 210.10 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170791965 is sourced from PubChem (CID 170791965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).