CID 140815670

C16H16BF3N3O — CID 140815670

IUPAC—
SMILES[B-][N+]12CCC(CC1)C1(Cn3c(nc4cc(C(F)(F)F)ccc43)O1)C2
InChIInChI=1S/C16H16BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-2-1-11(16(18,19)20)7-12(13)21-14(22)24-15/h1-2,7,10H,3-6,8-9H2
InChIKeyXKSDAWNUGTXBEE-UHFFFAOYSA-N
MW334.13 g/mol
LogP2.51
Rot. Bonds

About CID 140815670

CID 140815670 (PubChem CID 140815670) has the molecular formula C16H16BF3N3O and a molecular weight of 334.13 g/mol.

Molecular Properties

Compound NameCID 140815670
PubChem CID140815670
Molecular FormulaC16H16BF3N3O
Molecular Weight334.13 g/mol
Exact Mass334.13
IUPAC Name—
SMILES[B-][N+]12CCC(CC1)C1(Cn3c(nc4cc(C(F)(F)F)ccc43)O1)C2
InChIInChI=1S/C16H16BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-2-1-11(16(18,19)20)7-12(13)21-14(22)24-15/h1-2,7,10H,3-6,8-9H2
InChIKeyXKSDAWNUGTXBEE-UHFFFAOYSA-N
XLogP2.51
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 52.51
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 140815670?
The IUPAC name of CID 140815670 (CID 140815670) is not available.
What is the SMILES notation for CID 140815670?
The canonical SMILES for CID 140815670 is [B-][N+]12CCC(CC1)C1(Cn3c(nc4cc(C(F)(F)F)ccc43)O1)C2.
What is the InChIKey of CID 140815670?
The InChIKey is XKSDAWNUGTXBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BF3N3O/c17-23-5-3-10(4-6-23)15(9-23)8-22-13-2-1-11(16(18,19)20)7-12(13)21-14(22)24-15/h1-2,7,10H,3-6,8-9H2.
What are the key properties of CID 140815670?
CID 140815670 has a molecular weight of 334.13 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140815670 is sourced from PubChem (CID 140815670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).