CID 89029393

C4H4BF4IO — CID 89029393

IUPAC—
SMILES[B]C(O)(C(F)(F)F)C(C)(F)I
InChIInChI=1S/C4H4BF4IO/c1-2(6,10)3(5,11)4(7,8)9/h11H,1H3
InChIKeyPPSLVYRZPPIQJR-UHFFFAOYSA-N
MW281.78 g/mol
LogP1.53
Rot. Bonds1

About CID 89029393

CID 89029393 (PubChem CID 89029393) has the molecular formula C4H4BF4IO and a molecular weight of 281.78 g/mol.

Molecular Properties

Compound NameCID 89029393
PubChem CID89029393
Molecular FormulaC4H4BF4IO
Molecular Weight281.78 g/mol
Exact Mass281.93
IUPAC Name—
SMILES[B]C(O)(C(F)(F)F)C(C)(F)I
InChIInChI=1S/C4H4BF4IO/c1-2(6,10)3(5,11)4(7,8)9/h11H,1H3
InChIKeyPPSLVYRZPPIQJR-UHFFFAOYSA-N
XLogP1.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 89029393 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 142313282
CID 142313282
(2R)-2-bromo-1,1,1-trifluoro-2-iodopropane
CID 95757028
1,1,1-trifluoro-2,2-dimethylpropane;2,3,3-trimethylbutan-2-ol
CID 167694152
trifluoro(iodo)methane;zinc
CID 88708055
2,2,3,3,4-pentafluoro-4-iodopentane
CID 139341461
4-iodo-4-methyl-2-(trifluoromethyl)pentane-1,2-diol
CID 143906741
1,1,3,3,3-pentafluoro-2,2-dimethylpropan-1-ol;rutherfordium
CID 59895744
1,1,1,3,4,4,4-heptafluoro-2,3-dimethylbutan-2-ol
CID 18943158
alumane;1-amino-1-iodoethanol
CID 173452608
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-2-ol
CID 14007658
3,3-dichloro-4,4,4-trifluoro-2-methylbutan-2-ol
CID 13327472
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane
CID 153324351

Frequently Asked Questions

What is the IUPAC name of CID 89029393?
The IUPAC name of CID 89029393 (CID 89029393) is not available.
What is the SMILES notation for CID 89029393?
The canonical SMILES for CID 89029393 is [B]C(O)(C(F)(F)F)C(C)(F)I.
What is the InChIKey of CID 89029393?
The InChIKey is PPSLVYRZPPIQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BF4IO/c1-2(6,10)3(5,11)4(7,8)9/h11H,1H3.
What are the key properties of CID 89029393?
CID 89029393 has a molecular weight of 281.78 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89029393 is sourced from PubChem (CID 89029393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).