CID 170577801

C13H19BFNO2 — CID 170577801

IUPAC—
SMILES[B]c1cc(OC(C)C)cc(C(F)(CC)COC)n1
InChIInChI=1S/C13H19BFNO2/c1-5-13(15,8-17-4)11-6-10(18-9(2)3)7-12(14)16-11/h6-7,9H,5,8H2,1-4H3
InChIKeyFOQSTJDPTCYTTB-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.88
Rot. Bonds6

About CID 170577801

CID 170577801 (PubChem CID 170577801) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol.

Molecular Properties

Compound NameCID 170577801
PubChem CID170577801
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name—
SMILES[B]c1cc(OC(C)C)cc(C(F)(CC)COC)n1
InChIInChI=1S/C13H19BFNO2/c1-5-13(15,8-17-4)11-6-10(18-9(2)3)7-12(14)16-11/h6-7,9H,5,8H2,1-4H3
InChIKeyFOQSTJDPTCYTTB-UHFFFAOYSA-N
XLogP1.88
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 170577801?
The IUPAC name of CID 170577801 (CID 170577801) is not available.
What is the SMILES notation for CID 170577801?
The canonical SMILES for CID 170577801 is [B]c1cc(OC(C)C)cc(C(F)(CC)COC)n1.
What is the InChIKey of CID 170577801?
The InChIKey is FOQSTJDPTCYTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-5-13(15,8-17-4)11-6-10(18-9(2)3)7-12(14)16-11/h6-7,9H,5,8H2,1-4H3.
What are the key properties of CID 170577801?
CID 170577801 has a molecular weight of 251.11 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170577801 is sourced from PubChem (CID 170577801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).