CID 89277166

C14H11BBrF2N3O2 — CID 89277166

IUPAC—
SMILES[B]c1cnc(Nc2c(C(=O)NOC)cc(Br)c(F)c2F)c(C)c1
InChIInChI=1S/C14H11BBrF2N3O2/c1-6-3-7(15)5-19-13(6)20-12-8(14(22)21-23-2)4-9(16)10(17)11(12)18/h3-5H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPDWNUUINPYZNCV-UHFFFAOYSA-N
MW381.97 g/mol
LogP2.26
Rot. Bonds4

About CID 89277166

CID 89277166 (PubChem CID 89277166) has the molecular formula C14H11BBrF2N3O2 and a molecular weight of 381.97 g/mol.

Molecular Properties

Compound NameCID 89277166
PubChem CID89277166
Molecular FormulaC14H11BBrF2N3O2
Molecular Weight381.97 g/mol
Exact Mass381.01
IUPAC Name—
SMILES[B]c1cnc(Nc2c(C(=O)NOC)cc(Br)c(F)c2F)c(C)c1
InChIInChI=1S/C14H11BBrF2N3O2/c1-6-3-7(15)5-19-13(6)20-12-8(14(22)21-23-2)4-9(16)10(17)11(12)18/h3-5H,1-2H3,(H,19,20)(H,21,22)
InChIKeyPDWNUUINPYZNCV-UHFFFAOYSA-N
XLogP2.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.97
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89277166?
The IUPAC name of CID 89277166 (CID 89277166) is not available.
What is the SMILES notation for CID 89277166?
The canonical SMILES for CID 89277166 is [B]c1cnc(Nc2c(C(=O)NOC)cc(Br)c(F)c2F)c(C)c1.
What is the InChIKey of CID 89277166?
The InChIKey is PDWNUUINPYZNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BBrF2N3O2/c1-6-3-7(15)5-19-13(6)20-12-8(14(22)21-23-2)4-9(16)10(17)11(12)18/h3-5H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of CID 89277166?
CID 89277166 has a molecular weight of 381.97 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89277166 is sourced from PubChem (CID 89277166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).