CID 174029602

C13H19BFO3 — CID 174029602

IUPAC—
SMILESCOc1cc(F)cc([B]OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C13H19BFO3/c1-12(2,16)13(3,4)18-14-9-6-10(15)8-11(7-9)17-5/h6-8,16H,1-5H3
InChIKeyLHWFMQKKXFIBCU-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.64
Rot. Bonds5

About CID 174029602

CID 174029602 (PubChem CID 174029602) has the molecular formula C13H19BFO3 and a molecular weight of 253.10 g/mol.

Molecular Properties

Compound NameCID 174029602
PubChem CID174029602
Molecular FormulaC13H19BFO3
Molecular Weight253.10 g/mol
Exact Mass253.14
IUPAC Name—
SMILESCOc1cc(F)cc([B]OC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C13H19BFO3/c1-12(2,16)13(3,4)18-14-9-6-10(15)8-11(7-9)17-5/h6-8,16H,1-5H3
InChIKeyLHWFMQKKXFIBCU-UHFFFAOYSA-N
XLogP1.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 174029602?
The IUPAC name of CID 174029602 (CID 174029602) is not available.
What is the SMILES notation for CID 174029602?
The canonical SMILES for CID 174029602 is COc1cc(F)cc([B]OC(C)(C)C(C)(C)O)c1.
What is the InChIKey of CID 174029602?
The InChIKey is LHWFMQKKXFIBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFO3/c1-12(2,16)13(3,4)18-14-9-6-10(15)8-11(7-9)17-5/h6-8,16H,1-5H3.
What are the key properties of CID 174029602?
CID 174029602 has a molecular weight of 253.10 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174029602 is sourced from PubChem (CID 174029602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).