CID 158036434

C8H18B2F2O — CID 158036434

IUPAC—
SMILESCC(C)=O.CCC.[3H]C([B])F.[3H]C([B])F
InChIInChI=1S/C3H6O.C3H8.2CH2BF/c1-3(2)4;1-3-2;2*2-1-3/h1-2H3;3H2,1-2H3;2*1H2/i;;2*1T
InChIKeyOUFOVHZWTQCNLE-MLMGVMGHSA-N
MW193.87 g/mol
LogP2.18
Rot. Bonds

About CID 158036434

CID 158036434 (PubChem CID 158036434) has the molecular formula C8H18B2F2O and a molecular weight of 193.87 g/mol.

Molecular Properties

Compound NameCID 158036434
PubChem CID158036434
Molecular FormulaC8H18B2F2O
Molecular Weight193.87 g/mol
Exact Mass194.17
IUPAC Name—
SMILESCC(C)=O.CCC.[3H]C([B])F.[3H]C([B])F
InChIInChI=1S/C3H6O.C3H8.2CH2BF/c1-3(2)4;1-3-2;2*2-1-3/h1-2H3;3H2,1-2H3;2*1H2/i;;2*1T
InChIKeyOUFOVHZWTQCNLE-MLMGVMGHSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.87
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 158036434 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

propane;propan-2-one
CID 90822370
ethanol;propan-2-one;1,1,1,2-tetrafluoroethane
CID 162080870
acetic acid;azane;propane
CID 173127482
propane;propan-2-one;prop-1-ene
CID 160807834
acetonitrile;propane;propan-2-one
CID 18955680
carbonic acid;propane
CID 87396872
butan-2-one;methane;propan-2-one
CID 159882043
acetic acid;fluoromethanol
CID 71357238
butan-2-one;ethane;propane
CID 169173049
butan-2-one;methane;propan-2-one
CID 157260382
hexakis(carbonofluoridic acid);methane;propane
CID 175003662
Silane-acetone
CID 18680436

Frequently Asked Questions

What is the IUPAC name of CID 158036434?
The IUPAC name of CID 158036434 (CID 158036434) is not available.
What is the SMILES notation for CID 158036434?
The canonical SMILES for CID 158036434 is CC(C)=O.CCC.[3H]C([B])F.[3H]C([B])F.
What is the InChIKey of CID 158036434?
The InChIKey is OUFOVHZWTQCNLE-MLMGVMGHSA-N. The full InChI is InChI=1S/C3H6O.C3H8.2CH2BF/c1-3(2)4;1-3-2;2*2-1-3/h1-2H3;3H2,1-2H3;2*1H2/i;;2*1T.
What are the key properties of CID 158036434?
CID 158036434 has a molecular weight of 193.87 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158036434 is sourced from PubChem (CID 158036434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).