CID 174020202

C21H20B3ClFNO2 — CID 174020202

IUPAC—
SMILES[B]C([B])([B])c1ccc(C2CCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C21H20B3ClFNO2/c1-20(2,29-18-10-9-15(25)12-16(18)26)19(28)27-11-3-4-17(27)13-5-7-14(8-6-13)21(22,23)24/h5-10,12,17H,3-4,11H2,1-2H3
InChIKeyFJLWTRFFHFXGDW-UHFFFAOYSA-N
MW405.28 g/mol
LogP3.62
Rot. Bonds5

About CID 174020202

CID 174020202 (PubChem CID 174020202) has the molecular formula C21H20B3ClFNO2 and a molecular weight of 405.28 g/mol.

Molecular Properties

Compound NameCID 174020202
PubChem CID174020202
Molecular FormulaC21H20B3ClFNO2
Molecular Weight405.28 g/mol
Exact Mass405.14
IUPAC Name—
SMILES[B]C([B])([B])c1ccc(C2CCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C21H20B3ClFNO2/c1-20(2,29-18-10-9-15(25)12-16(18)26)19(28)27-11-3-4-17(27)13-5-7-14(8-6-13)21(22,23)24/h5-10,12,17H,3-4,11H2,1-2H3
InChIKeyFJLWTRFFHFXGDW-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 174020202?
The IUPAC name of CID 174020202 (CID 174020202) is not available.
What is the SMILES notation for CID 174020202?
The canonical SMILES for CID 174020202 is [B]C([B])([B])c1ccc(C2CCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2F)cc1.
What is the InChIKey of CID 174020202?
The InChIKey is FJLWTRFFHFXGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20B3ClFNO2/c1-20(2,29-18-10-9-15(25)12-16(18)26)19(28)27-11-3-4-17(27)13-5-7-14(8-6-13)21(22,23)24/h5-10,12,17H,3-4,11H2,1-2H3.
What are the key properties of CID 174020202?
CID 174020202 has a molecular weight of 405.28 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174020202 is sourced from PubChem (CID 174020202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).