CID 164910544

C19H19BF4N3O — CID 164910544

IUPAC—
SMILESCNCC(c1cc2c(c(-c3ccc(F)cc3)n1)[B]CC2(C)C(N)=O)C(F)(F)F
InChIInChI=1S/C19H19BF4N3O/c1-18(17(25)28)9-20-15-12(18)7-14(13(8-26-2)19(22,23)24)27-16(15)10-3-5-11(21)6-4-10/h3-7,13,26H,8-9H2,1-2H3,(H2,25,28)
InChIKeyLZEFULOGFCABLU-UHFFFAOYSA-N
MW392.19 g/mol
LogP2.26
Rot. Bonds5

About CID 164910544

CID 164910544 (PubChem CID 164910544) has the molecular formula C19H19BF4N3O and a molecular weight of 392.19 g/mol.

Molecular Properties

Compound NameCID 164910544
PubChem CID164910544
Molecular FormulaC19H19BF4N3O
Molecular Weight392.19 g/mol
Exact Mass392.16
IUPAC Name—
SMILESCNCC(c1cc2c(c(-c3ccc(F)cc3)n1)[B]CC2(C)C(N)=O)C(F)(F)F
InChIInChI=1S/C19H19BF4N3O/c1-18(17(25)28)9-20-15-12(18)7-14(13(8-26-2)19(22,23)24)27-16(15)10-3-5-11(21)6-4-10/h3-7,13,26H,8-9H2,1-2H3,(H2,25,28)
InChIKeyLZEFULOGFCABLU-UHFFFAOYSA-N
XLogP2.26
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 52.26
H-Bond Donors ≤ 52
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 164910544?
The IUPAC name of CID 164910544 (CID 164910544) is not available.
What is the SMILES notation for CID 164910544?
The canonical SMILES for CID 164910544 is CNCC(c1cc2c(c(-c3ccc(F)cc3)n1)[B]CC2(C)C(N)=O)C(F)(F)F.
What is the InChIKey of CID 164910544?
The InChIKey is LZEFULOGFCABLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF4N3O/c1-18(17(25)28)9-20-15-12(18)7-14(13(8-26-2)19(22,23)24)27-16(15)10-3-5-11(21)6-4-10/h3-7,13,26H,8-9H2,1-2H3,(H2,25,28).
What are the key properties of CID 164910544?
CID 164910544 has a molecular weight of 392.19 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164910544 is sourced from PubChem (CID 164910544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).