CID 175989016

C6H2BF3O — CID 175989016

IUPAC—
SMILES[B]c1c(F)cc(O)c(F)c1F
InChIInChI=1S/C6H2BF3O/c7-4-2(8)1-3(11)5(9)6(4)10/h1,11H
InChIKeyRGNPPXTVXKGWIG-UHFFFAOYSA-N
MW157.89 g/mol
LogP0.60
Rot. Bonds

About CID 175989016

CID 175989016 (PubChem CID 175989016) has the molecular formula C6H2BF3O and a molecular weight of 157.89 g/mol.

Molecular Properties

Compound NameCID 175989016
PubChem CID175989016
Molecular FormulaC6H2BF3O
Molecular Weight157.89 g/mol
Exact Mass158.02
IUPAC Name—
SMILES[B]c1c(F)cc(O)c(F)c1F
InChIInChI=1S/C6H2BF3O/c7-4-2(8)1-3(11)5(9)6(4)10/h1,11H
InChIKeyRGNPPXTVXKGWIG-UHFFFAOYSA-N
XLogP0.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.89
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175989016?
The IUPAC name of CID 175989016 (CID 175989016) is not available.
What is the SMILES notation for CID 175989016?
The canonical SMILES for CID 175989016 is [B]c1c(F)cc(O)c(F)c1F.
What is the InChIKey of CID 175989016?
The InChIKey is RGNPPXTVXKGWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BF3O/c7-4-2(8)1-3(11)5(9)6(4)10/h1,11H.
What are the key properties of CID 175989016?
CID 175989016 has a molecular weight of 157.89 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175989016 is sourced from PubChem (CID 175989016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).