CID 171806789

C16H14BF4N4O3P — CID 171806789

IUPAC—
SMILES[B]OC(C)c1nn2c(=O)[nH]c(OCC(F)(F)F)nc2c1-c1cc(C)c(P)c(F)c1
InChIInChI=1S/C16H14BF4N4O3P/c1-6-3-8(4-9(18)12(6)29)10-11(7(2)28-17)24-25-13(10)22-14(23-15(25)26)27-5-16(19,20)21/h3-4,7H,5,29H2,1-2H3,(H,22,23,26)
InChIKeyNGXZVOQEDBBDPF-UHFFFAOYSA-N
MW428.09 g/mol
LogP2.13
Rot. Bonds5

About CID 171806789

CID 171806789 (PubChem CID 171806789) has the molecular formula C16H14BF4N4O3P and a molecular weight of 428.09 g/mol.

Molecular Properties

Compound NameCID 171806789
PubChem CID171806789
Molecular FormulaC16H14BF4N4O3P
Molecular Weight428.09 g/mol
Exact Mass428.08
IUPAC Name—
SMILES[B]OC(C)c1nn2c(=O)[nH]c(OCC(F)(F)F)nc2c1-c1cc(C)c(P)c(F)c1
InChIInChI=1S/C16H14BF4N4O3P/c1-6-3-8(4-9(18)12(6)29)10-11(7(2)28-17)24-25-13(10)22-14(23-15(25)26)27-5-16(19,20)21/h3-4,7H,5,29H2,1-2H3,(H,22,23,26)
InChIKeyNGXZVOQEDBBDPF-UHFFFAOYSA-N
XLogP2.13
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.09
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171806789?
The IUPAC name of CID 171806789 (CID 171806789) is not available.
What is the SMILES notation for CID 171806789?
The canonical SMILES for CID 171806789 is [B]OC(C)c1nn2c(=O)[nH]c(OCC(F)(F)F)nc2c1-c1cc(C)c(P)c(F)c1.
What is the InChIKey of CID 171806789?
The InChIKey is NGXZVOQEDBBDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BF4N4O3P/c1-6-3-8(4-9(18)12(6)29)10-11(7(2)28-17)24-25-13(10)22-14(23-15(25)26)27-5-16(19,20)21/h3-4,7H,5,29H2,1-2H3,(H,22,23,26).
What are the key properties of CID 171806789?
CID 171806789 has a molecular weight of 428.09 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171806789 is sourced from PubChem (CID 171806789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).