CID 87596702

C3H3BF3O — CID 87596702

IUPAC—
SMILESCO[B]C(F)=C(F)F
InChIInChI=1S/C3H3BF3O/c1-8-4-2(5)3(6)7/h1H3
InChIKeyKLAPMPYBYPWBTH-UHFFFAOYSA-N
MW122.86 g/mol
LogP1.29
Rot. Bonds2

About CID 87596702

CID 87596702 (PubChem CID 87596702) has the molecular formula C3H3BF3O and a molecular weight of 122.86 g/mol.

Molecular Properties

Compound NameCID 87596702
PubChem CID87596702
Molecular FormulaC3H3BF3O
Molecular Weight122.86 g/mol
Exact Mass123.02
IUPAC Name—
SMILESCO[B]C(F)=C(F)F
InChIInChI=1S/C3H3BF3O/c1-8-4-2(5)3(6)7/h1H3
InChIKeyKLAPMPYBYPWBTH-UHFFFAOYSA-N
XLogP1.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.86
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 87596702 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 59859096
CID 59859096
hypofluorous acid;sulfur dioxide
CID 174723579
dimethyl 2-(difluoromethylidene)propanedioate
CID 23264341
(E)-1,2,3,3,3-pentafluoro-1-methoxyprop-1-ene
CID 10176261
methyl 3,3-difluoro-2-hydroxyprop-2-enoate
CID 10866398
methyl cyanate;1,1,2-trifluoro-2-methoxyethene
CID 158661310
CID 87178219
CID 87178219
methoxy(oxo)borane
CID 22764434
methoxy-(sulfanylidene-λ4-sulfanylidene)borane
CID 90291296
(E)-2-fluoro-3-methoxybut-2-ene
CID 163586290
2-[difluoro(methoxy)methyl]-1,1,3,3,3-pentafluoroprop-1-ene
CID 15829255
1,1,2-trifluoro-2-(2-methoxyethoxy)ethene
CID 58151494

Frequently Asked Questions

What is the IUPAC name of CID 87596702?
The IUPAC name of CID 87596702 (CID 87596702) is not available.
What is the SMILES notation for CID 87596702?
The canonical SMILES for CID 87596702 is CO[B]C(F)=C(F)F.
What is the InChIKey of CID 87596702?
The InChIKey is KLAPMPYBYPWBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BF3O/c1-8-4-2(5)3(6)7/h1H3.
What are the key properties of CID 87596702?
CID 87596702 has a molecular weight of 122.86 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87596702 is sourced from PubChem (CID 87596702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).