CID 154644857

C16H10BBrF4O7 — CID 154644857

IUPAC—
SMILES[B]C(O)(O)Oc1cc(OC(F)(F)F)ccc1Oc1cc(Br)cc(F)c1C(=O)OC
InChIInChI=1S/C16H10BBrF4O7/c1-26-14(23)13-9(19)4-7(18)5-12(13)27-10-3-2-8(28-16(20,21)22)6-11(10)29-15(17,24)25/h2-6,24-25H,1H3
InChIKeyVSGDVLGUJWEHOE-UHFFFAOYSA-N
MW480.96 g/mol
LogP3.21
Rot. Bonds6

About CID 154644857

CID 154644857 (PubChem CID 154644857) has the molecular formula C16H10BBrF4O7 and a molecular weight of 480.96 g/mol.

Molecular Properties

Compound NameCID 154644857
PubChem CID154644857
Molecular FormulaC16H10BBrF4O7
Molecular Weight480.96 g/mol
Exact Mass479.96
IUPAC Name—
SMILES[B]C(O)(O)Oc1cc(OC(F)(F)F)ccc1Oc1cc(Br)cc(F)c1C(=O)OC
InChIInChI=1S/C16H10BBrF4O7/c1-26-14(23)13-9(19)4-7(18)5-12(13)27-10-3-2-8(28-16(20,21)22)6-11(10)29-15(17,24)25/h2-6,24-25H,1H3
InChIKeyVSGDVLGUJWEHOE-UHFFFAOYSA-N
XLogP3.21
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 154644857?
The IUPAC name of CID 154644857 (CID 154644857) is not available.
What is the SMILES notation for CID 154644857?
The canonical SMILES for CID 154644857 is [B]C(O)(O)Oc1cc(OC(F)(F)F)ccc1Oc1cc(Br)cc(F)c1C(=O)OC.
What is the InChIKey of CID 154644857?
The InChIKey is VSGDVLGUJWEHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BBrF4O7/c1-26-14(23)13-9(19)4-7(18)5-12(13)27-10-3-2-8(28-16(20,21)22)6-11(10)29-15(17,24)25/h2-6,24-25H,1H3.
What are the key properties of CID 154644857?
CID 154644857 has a molecular weight of 480.96 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154644857 is sourced from PubChem (CID 154644857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).