CID 166076858

C15H9BBrF2NO2 — CID 166076858

IUPAC—
SMILES[B]C1(O)c2c(F)cccc2C(=O)N1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H9BBrF2NO2/c16-15(22)13-10(2-1-3-11(13)18)14(21)20(15)7-8-4-5-9(17)6-12(8)19/h1-6,22H,7H2
InChIKeyANZFNYJWWQAVCD-UHFFFAOYSA-N
MW363.95 g/mol
LogP2.65
Rot. Bonds2

About CID 166076858

CID 166076858 (PubChem CID 166076858) has the molecular formula C15H9BBrF2NO2 and a molecular weight of 363.95 g/mol.

Molecular Properties

Compound NameCID 166076858
PubChem CID166076858
Molecular FormulaC15H9BBrF2NO2
Molecular Weight363.95 g/mol
Exact Mass362.99
IUPAC Name—
SMILES[B]C1(O)c2c(F)cccc2C(=O)N1Cc1ccc(Br)cc1F
InChIInChI=1S/C15H9BBrF2NO2/c16-15(22)13-10(2-1-3-11(13)18)14(21)20(15)7-8-4-5-9(17)6-12(8)19/h1-6,22H,7H2
InChIKeyANZFNYJWWQAVCD-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.95
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 166076858?
The IUPAC name of CID 166076858 (CID 166076858) is not available.
What is the SMILES notation for CID 166076858?
The canonical SMILES for CID 166076858 is [B]C1(O)c2c(F)cccc2C(=O)N1Cc1ccc(Br)cc1F.
What is the InChIKey of CID 166076858?
The InChIKey is ANZFNYJWWQAVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BBrF2NO2/c16-15(22)13-10(2-1-3-11(13)18)14(21)20(15)7-8-4-5-9(17)6-12(8)19/h1-6,22H,7H2.
What are the key properties of CID 166076858?
CID 166076858 has a molecular weight of 363.95 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076858 is sourced from PubChem (CID 166076858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).