CID 160696418

C14H16BBrCl2F6N9O2S — CID 160696418

IUPAC—
SMILESC.C.O=C(NNc1ncc(Br)nc1Cl)C(F)(F)F.O=C(NNc1nccnc1Cl)C(F)(F)F.[B]=NS
InChIInChI=1S/C6H3BrClF3N4O.C6H4ClF3N4O.2CH4.BHNS/c7-2-1-12-4(3(8)13-2)14-15-5(16)6(9,10)11;7-3-4(12-2-1-11-3)13-14-5(15)6(8,9)10;;;1-2-3/h1H,(H,12,14)(H,15,16);1-2H,(H,12,13)(H,14,15);2*1H4;3H
InChIKeyBQWBRWGXZSBSAI-UHFFFAOYSA-N
MW650.02 g/mol
LogP4.49
Rot. Bonds4

About CID 160696418

CID 160696418 (PubChem CID 160696418) has the molecular formula C14H16BBrCl2F6N9O2S and a molecular weight of 650.02 g/mol.

Molecular Properties

Compound NameCID 160696418
PubChem CID160696418
Molecular FormulaC14H16BBrCl2F6N9O2S
Molecular Weight650.02 g/mol
Exact Mass647.97
IUPAC Name—
SMILESC.C.O=C(NNc1ncc(Br)nc1Cl)C(F)(F)F.O=C(NNc1nccnc1Cl)C(F)(F)F.[B]=NS
InChIInChI=1S/C6H3BrClF3N4O.C6H4ClF3N4O.2CH4.BHNS/c7-2-1-12-4(3(8)13-2)14-15-5(16)6(9,10)11;7-3-4(12-2-1-11-3)13-14-5(15)6(8,9)10;;;1-2-3/h1H,(H,12,14)(H,15,16);1-2H,(H,12,13)(H,14,15);2*1H4;3H
InChIKeyBQWBRWGXZSBSAI-UHFFFAOYSA-N
XLogP4.49
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.02
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160696418?
The IUPAC name of CID 160696418 (CID 160696418) is not available.
What is the SMILES notation for CID 160696418?
The canonical SMILES for CID 160696418 is C.C.O=C(NNc1ncc(Br)nc1Cl)C(F)(F)F.O=C(NNc1nccnc1Cl)C(F)(F)F.[B]=NS.
What is the InChIKey of CID 160696418?
The InChIKey is BQWBRWGXZSBSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClF3N4O.C6H4ClF3N4O.2CH4.BHNS/c7-2-1-12-4(3(8)13-2)14-15-5(16)6(9,10)11;7-3-4(12-2-1-11-3)13-14-5(15)6(8,9)10;;;1-2-3/h1H,(H,12,14)(H,15,16);1-2H,(H,12,13)(H,14,15);2*1H4;3H.
What are the key properties of CID 160696418?
CID 160696418 has a molecular weight of 650.02 g/mol, XLogP of 4.49, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160696418 is sourced from PubChem (CID 160696418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).