CID 174002906

C3H4B2F2O — CID 174002906

IUPAC—
SMILES[B]C([B])(O)CC(F)F
InChIInChI=1S/C3H4B2F2O/c4-3(5,8)1-2(6)7/h2,8H,1H2
InChIKeyWCLGHSKBTRUWQE-UHFFFAOYSA-N
MW115.68 g/mol
LogP-0.38
Rot. Bonds2

About CID 174002906

CID 174002906 (PubChem CID 174002906) has the molecular formula C3H4B2F2O and a molecular weight of 115.68 g/mol.

Molecular Properties

Compound NameCID 174002906
PubChem CID174002906
Molecular FormulaC3H4B2F2O
Molecular Weight115.68 g/mol
Exact Mass116.04
IUPAC Name—
SMILES[B]C([B])(O)CC(F)F
InChIInChI=1S/C3H4B2F2O/c4-3(5,8)1-2(6)7/h2,8H,1H2
InChIKeyWCLGHSKBTRUWQE-UHFFFAOYSA-N
XLogP-0.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.68
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174002906?
The IUPAC name of CID 174002906 (CID 174002906) is not available.
What is the SMILES notation for CID 174002906?
The canonical SMILES for CID 174002906 is [B]C([B])(O)CC(F)F.
What is the InChIKey of CID 174002906?
The InChIKey is WCLGHSKBTRUWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4B2F2O/c4-3(5,8)1-2(6)7/h2,8H,1H2.
What are the key properties of CID 174002906?
CID 174002906 has a molecular weight of 115.68 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174002906 is sourced from PubChem (CID 174002906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).