CID 171834060

C18H23BFNO3 — CID 171834060

IUPAC—
SMILES[B]C(=O)NC1(c2ccc(F)cc2)CCCCC12OCC(C)(C)CO2
InChIInChI=1S/C18H23BFNO3/c1-16(2)11-23-18(24-12-16)10-4-3-9-17(18,21-15(19)22)13-5-7-14(20)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyMFCWBUCUNMHSHZ-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.24
Rot. Bonds2

About CID 171834060

CID 171834060 (PubChem CID 171834060) has the molecular formula C18H23BFNO3 and a molecular weight of 331.20 g/mol.

Molecular Properties

Compound NameCID 171834060
PubChem CID171834060
Molecular FormulaC18H23BFNO3
Molecular Weight331.20 g/mol
Exact Mass331.18
IUPAC Name—
SMILES[B]C(=O)NC1(c2ccc(F)cc2)CCCCC12OCC(C)(C)CO2
InChIInChI=1S/C18H23BFNO3/c1-16(2)11-23-18(24-12-16)10-4-3-9-17(18,21-15(19)22)13-5-7-14(20)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyMFCWBUCUNMHSHZ-UHFFFAOYSA-N
XLogP3.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 171834060 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 171834060?
The IUPAC name of CID 171834060 (CID 171834060) is not available.
What is the SMILES notation for CID 171834060?
The canonical SMILES for CID 171834060 is [B]C(=O)NC1(c2ccc(F)cc2)CCCCC12OCC(C)(C)CO2.
What is the InChIKey of CID 171834060?
The InChIKey is MFCWBUCUNMHSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFNO3/c1-16(2)11-23-18(24-12-16)10-4-3-9-17(18,21-15(19)22)13-5-7-14(20)8-6-13/h5-8H,3-4,9-12H2,1-2H3,(H,21,22).
What are the key properties of CID 171834060?
CID 171834060 has a molecular weight of 331.20 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171834060 is sourced from PubChem (CID 171834060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).