CID 87160619

C19H12BF9N2O — CID 87160619

IUPAC—
SMILES[B]c1nc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C=O
InChIInChI=1S/C19H12BF9N2O/c20-15-10(8-32)1-2-14(30-15)31-4-3-16(9-31,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-8H,3-4,9H2
InChIKeyZEMOBTFHMNBGHL-UHFFFAOYSA-N
MW466.11 g/mol
LogP4.44
Rot. Bonds3

About CID 87160619

CID 87160619 (PubChem CID 87160619) has the molecular formula C19H12BF9N2O and a molecular weight of 466.11 g/mol.

Molecular Properties

Compound NameCID 87160619
PubChem CID87160619
Molecular FormulaC19H12BF9N2O
Molecular Weight466.11 g/mol
Exact Mass466.09
IUPAC Name—
SMILES[B]c1nc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C=O
InChIInChI=1S/C19H12BF9N2O/c20-15-10(8-32)1-2-14(30-15)31-4-3-16(9-31,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-8H,3-4,9H2
InChIKeyZEMOBTFHMNBGHL-UHFFFAOYSA-N
XLogP4.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.11
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87160619?
The IUPAC name of CID 87160619 (CID 87160619) is not available.
What is the SMILES notation for CID 87160619?
The canonical SMILES for CID 87160619 is [B]c1nc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C=O.
What is the InChIKey of CID 87160619?
The InChIKey is ZEMOBTFHMNBGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BF9N2O/c20-15-10(8-32)1-2-14(30-15)31-4-3-16(9-31,19(27,28)29)11-5-12(17(21,22)23)7-13(6-11)18(24,25)26/h1-2,5-8H,3-4,9H2.
What are the key properties of CID 87160619?
CID 87160619 has a molecular weight of 466.11 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87160619 is sourced from PubChem (CID 87160619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).