pyrimidine;quinoline;1,2,3-trifluorobenzene

C19H14F3N3 — CID 174919283

IUPACpyrimidine;quinoline;1,2,3-trifluorobenzene
SMILESFc1cccc(F)c1F.c1ccc2ncccc2c1.c1cncnc1
InChIInChI=1S/C9H7N.C6H3F3.C4H4N2/c1-2-6-9-8(4-1)5-3-7-10-9;7-4-2-1-3-5(8)6(4)9;1-2-5-4-6-3-1/h1-7H;1-3H;1-4H
InChIKeyXZRJAAFPTQVQSM-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.82
Rot. Bonds

About pyrimidine;quinoline;1,2,3-trifluorobenzene

pyrimidine;quinoline;1,2,3-trifluorobenzene (PubChem CID 174919283) has the molecular formula C19H14F3N3 and a molecular weight of 341.34 g/mol. Its IUPAC name is pyrimidine;quinoline;1,2,3-trifluorobenzene.

Molecular Properties

Compound Namepyrimidine;quinoline;1,2,3-trifluorobenzene
PubChem CID174919283
Molecular FormulaC19H14F3N3
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Namepyrimidine;quinoline;1,2,3-trifluorobenzene
SMILESFc1cccc(F)c1F.c1ccc2ncccc2c1.c1cncnc1
InChIInChI=1S/C9H7N.C6H3F3.C4H4N2/c1-2-6-9-8(4-1)5-3-7-10-9;7-4-2-1-3-5(8)6(4)9;1-2-5-4-6-3-1/h1-7H;1-3H;1-4H
InChIKeyXZRJAAFPTQVQSM-UHFFFAOYSA-N
XLogP4.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

quinoline
CID 76974643
quinoline;silver
CID 88761492
osmium(2+);quinoline
CID 158407120
CID 175273158
CID 175273158
hydron;quinoline
CID 131854096
platinum(2+);quinoline
CID 50910245
CID 159709187
CID 159709187
quinoline;titanium;hydrate
CID 174714429
quinoline;quinoxaline
CID 66672759
quinoline;hydrochloride;hydroiodide
CID 161378453
CID 174859636
CID 174859636
nickel(2+);quinoline;diiodide
CID 162206226

Frequently Asked Questions

What is the IUPAC name of pyrimidine;quinoline;1,2,3-trifluorobenzene?
The IUPAC name of pyrimidine;quinoline;1,2,3-trifluorobenzene (CID 174919283) is pyrimidine;quinoline;1,2,3-trifluorobenzene.
What is the SMILES notation for pyrimidine;quinoline;1,2,3-trifluorobenzene?
The canonical SMILES for pyrimidine;quinoline;1,2,3-trifluorobenzene is Fc1cccc(F)c1F.c1ccc2ncccc2c1.c1cncnc1.
What is the InChIKey of pyrimidine;quinoline;1,2,3-trifluorobenzene?
The InChIKey is XZRJAAFPTQVQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C6H3F3.C4H4N2/c1-2-6-9-8(4-1)5-3-7-10-9;7-4-2-1-3-5(8)6(4)9;1-2-5-4-6-3-1/h1-7H;1-3H;1-4H.
What are the key properties of pyrimidine;quinoline;1,2,3-trifluorobenzene?
pyrimidine;quinoline;1,2,3-trifluorobenzene has a molecular weight of 341.34 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine;quinoline;1,2,3-trifluorobenzene is sourced from PubChem (CID 174919283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).