CID 162577488

C9H12BF3N2 — CID 162577488

IUPAC—
SMILES[B]C(C)(CC)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C9H12BF3N2/c1-4-8(3,10)15-6(2)5-7(14-15)9(11,12)13/h5H,4H2,1-3H3
InChIKeyZUINQAJIOFUQGL-UHFFFAOYSA-N
MW216.02 g/mol
LogP2.46
Rot. Bonds2

About CID 162577488

CID 162577488 (PubChem CID 162577488) has the molecular formula C9H12BF3N2 and a molecular weight of 216.02 g/mol.

Molecular Properties

Compound NameCID 162577488
PubChem CID162577488
Molecular FormulaC9H12BF3N2
Molecular Weight216.02 g/mol
Exact Mass216.10
IUPAC Name—
SMILES[B]C(C)(CC)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C9H12BF3N2/c1-4-8(3,10)15-6(2)5-7(14-15)9(11,12)13/h5H,4H2,1-3H3
InChIKeyZUINQAJIOFUQGL-UHFFFAOYSA-N
XLogP2.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.02
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 19576698
2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile
CID 166572001
1,5-dimethyl-3-[2-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]butan-2-yl]pyrazole
CID 178092715
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
CID 139944590
5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole
CID 91266165
1-cyclopentyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 138655272
1-ethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 19623304
1,5-diethyl-3-(trifluoromethyl)pyrazole
CID 88973141
[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 19627300
5-methyl-1-(oxetan-3-ylmethyl)-3-(trifluoromethyl)pyrazole
CID 169072222
1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole
CID 70919591

Frequently Asked Questions

What is the IUPAC name of CID 162577488?
The IUPAC name of CID 162577488 (CID 162577488) is not available.
What is the SMILES notation for CID 162577488?
The canonical SMILES for CID 162577488 is [B]C(C)(CC)n1nc(C(F)(F)F)cc1C.
What is the InChIKey of CID 162577488?
The InChIKey is ZUINQAJIOFUQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BF3N2/c1-4-8(3,10)15-6(2)5-7(14-15)9(11,12)13/h5H,4H2,1-3H3.
What are the key properties of CID 162577488?
CID 162577488 has a molecular weight of 216.02 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162577488 is sourced from PubChem (CID 162577488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).