CID 140521688

C16H18Cl2F3N3O2 — CID 140521688

IUPAC—
SMILESC1=Nc2cccnc2CC1.Cl.NCl.OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C8H7F3O2.C8H8N2.ClH2N.ClH/c9-8(10,11)13-7-3-1-6(5-12)2-4-7;1-3-7-8(9-5-1)4-2-6-10-7;1-2;/h1-4,12H,5H2;1,3,5-6H,2,4H2;2H2;1H
InChIKeyRKLLCWKJAWTSHX-UHFFFAOYSA-N
MW412.24 g/mol
LogP4.33
Rot. Bonds2

About CID 140521688

CID 140521688 (PubChem CID 140521688) has the molecular formula C16H18Cl2F3N3O2 and a molecular weight of 412.24 g/mol.

Molecular Properties

Compound NameCID 140521688
PubChem CID140521688
Molecular FormulaC16H18Cl2F3N3O2
Molecular Weight412.24 g/mol
Exact Mass411.07
IUPAC Name—
SMILESC1=Nc2cccnc2CC1.Cl.NCl.OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C8H7F3O2.C8H8N2.ClH2N.ClH/c9-8(10,11)13-7-3-1-6(5-12)2-4-7;1-3-7-8(9-5-1)4-2-6-10-7;1-2;/h1-4,12H,5H2;1,3,5-6H,2,4H2;2H2;1H
InChIKeyRKLLCWKJAWTSHX-UHFFFAOYSA-N
XLogP4.33
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140521688?
The IUPAC name of CID 140521688 (CID 140521688) is not available.
What is the SMILES notation for CID 140521688?
The canonical SMILES for CID 140521688 is C1=Nc2cccnc2CC1.Cl.NCl.OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of CID 140521688?
The InChIKey is RKLLCWKJAWTSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2.C8H8N2.ClH2N.ClH/c9-8(10,11)13-7-3-1-6(5-12)2-4-7;1-3-7-8(9-5-1)4-2-6-10-7;1-2;/h1-4,12H,5H2;1,3,5-6H,2,4H2;2H2;1H.
What are the key properties of CID 140521688?
CID 140521688 has a molecular weight of 412.24 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140521688 is sourced from PubChem (CID 140521688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).