CID 174074246

C16H18BFO3 — CID 174074246

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CC(=O)OCc3ccccc3)C[C@@H](F)[C@H]1C2C
InChIInChI=1S/C16H18BFO3/c1-10-14-12(18)7-16(10,21-15(14)17)8-13(19)20-9-11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3/t10?,12-,14-,15-,16-/m1/s1
InChIKeySKPLEVYDPRJSOM-DBDPWLKESA-N
MW288.13 g/mol
LogP2.38
Rot. Bonds4

About CID 174074246

CID 174074246 (PubChem CID 174074246) has the molecular formula C16H18BFO3 and a molecular weight of 288.13 g/mol.

Molecular Properties

Compound NameCID 174074246
PubChem CID174074246
Molecular FormulaC16H18BFO3
Molecular Weight288.13 g/mol
Exact Mass288.13
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CC(=O)OCc3ccccc3)C[C@@H](F)[C@H]1C2C
InChIInChI=1S/C16H18BFO3/c1-10-14-12(18)7-16(10,21-15(14)17)8-13(19)20-9-11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3/t10?,12-,14-,15-,16-/m1/s1
InChIKeySKPLEVYDPRJSOM-DBDPWLKESA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 174074246?
The IUPAC name of CID 174074246 (CID 174074246) is not available.
What is the SMILES notation for CID 174074246?
The canonical SMILES for CID 174074246 is [B][C@@H]1O[C@@]2(CC(=O)OCc3ccccc3)C[C@@H](F)[C@H]1C2C.
What is the InChIKey of CID 174074246?
The InChIKey is SKPLEVYDPRJSOM-DBDPWLKESA-N. The full InChI is InChI=1S/C16H18BFO3/c1-10-14-12(18)7-16(10,21-15(14)17)8-13(19)20-9-11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3/t10?,12-,14-,15-,16-/m1/s1.
What are the key properties of CID 174074246?
CID 174074246 has a molecular weight of 288.13 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074246 is sourced from PubChem (CID 174074246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).