CID 123476764

C19H15F4N6O+ — CID 123476764

IUPAC—
SMILESOC(Cc1ccn[nH]1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2N[C+]=CN2)cn1
InChIInChI=1S/C19H15F4N6O/c20-12-1-3-15(16(21)9-12)18(30,10-13-5-6-25-28-13)19(22,23)17-4-2-14(11-24-17)29-26-7-8-27-29/h1-7,9,11,26-27,30H,10H2,(H,25,28)/q+1
InChIKeyGRXBQOZDVLNZFC-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.41
Rot. Bonds6

About CID 123476764

CID 123476764 (PubChem CID 123476764) has the molecular formula C19H15F4N6O+ and a molecular weight of 419.36 g/mol.

Molecular Properties

Compound NameCID 123476764
PubChem CID123476764
Molecular FormulaC19H15F4N6O+
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name—
SMILESOC(Cc1ccn[nH]1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2N[C+]=CN2)cn1
InChIInChI=1S/C19H15F4N6O/c20-12-1-3-15(16(21)9-12)18(30,10-13-5-6-25-28-13)19(22,23)17-4-2-14(11-24-17)29-26-7-8-27-29/h1-7,9,11,26-27,30H,10H2,(H,25,28)/q+1
InChIKeyGRXBQOZDVLNZFC-UHFFFAOYSA-N
XLogP2.41
TPSA89.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123476764?
The IUPAC name of CID 123476764 (CID 123476764) is not available.
What is the SMILES notation for CID 123476764?
The canonical SMILES for CID 123476764 is OC(Cc1ccn[nH]1)(c1ccc(F)cc1F)C(F)(F)c1ccc(N2N[C+]=CN2)cn1.
What is the InChIKey of CID 123476764?
The InChIKey is GRXBQOZDVLNZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N6O/c20-12-1-3-15(16(21)9-12)18(30,10-13-5-6-25-28-13)19(22,23)17-4-2-14(11-24-17)29-26-7-8-27-29/h1-7,9,11,26-27,30H,10H2,(H,25,28)/q+1.
What are the key properties of CID 123476764?
CID 123476764 has a molecular weight of 419.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123476764 is sourced from PubChem (CID 123476764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).