5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride

C30H15Cl4F8N4O4P — CID 159615199

IUPAC5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride
SMILESFc1cc(-c2cc3ncccc3c(Cl)n2)ccc1OC(F)(F)F.O=P(Cl)(Cl)Cl.O=c1[nH]c(-c2ccc(OC(F)(F)F)c(F)c2)cc2ncccc12
InChIInChI=1S/C15H7ClF4N2O.C15H8F4N2O2.Cl3OP/c16-14-9-2-1-5-21-12(9)7-11(22-14)8-3-4-13(10(17)6-8)23-15(18,19)20;16-10-6-8(3-4-13(10)23-15(17,18)19)11-7-12-9(14(22)21-11)2-1-5-20-12;1-5(2,3)4/h1-7H;1-7H,(H,21,22);
InChIKeyMNETYBHIWAGPOK-UHFFFAOYSA-N
MW820.24 g/mol
LogP11.43
Rot. Bonds4

About 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride

5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride (PubChem CID 159615199) has the molecular formula C30H15Cl4F8N4O4P and a molecular weight of 820.24 g/mol. Its IUPAC name is 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride.

Molecular Properties

Compound Name5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride
PubChem CID159615199
Molecular FormulaC30H15Cl4F8N4O4P
Molecular Weight820.24 g/mol
Exact Mass817.95
IUPAC Name5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride
SMILESFc1cc(-c2cc3ncccc3c(Cl)n2)ccc1OC(F)(F)F.O=P(Cl)(Cl)Cl.O=c1[nH]c(-c2ccc(OC(F)(F)F)c(F)c2)cc2ncccc12
InChIInChI=1S/C15H7ClF4N2O.C15H8F4N2O2.Cl3OP/c16-14-9-2-1-5-21-12(9)7-11(22-14)8-3-4-13(10(17)6-8)23-15(18,19)20;16-10-6-8(3-4-13(10)23-15(17,18)19)11-7-12-9(14(22)21-11)2-1-5-20-12;1-5(2,3)4/h1-7H;1-7H,(H,21,22);
InChIKeyMNETYBHIWAGPOK-UHFFFAOYSA-N
XLogP11.43
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.24
LogP ≤ 511.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride?
The IUPAC name of 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride (CID 159615199) is 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride.
What is the SMILES notation for 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride?
The canonical SMILES for 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride is Fc1cc(-c2cc3ncccc3c(Cl)n2)ccc1OC(F)(F)F.O=P(Cl)(Cl)Cl.O=c1[nH]c(-c2ccc(OC(F)(F)F)c(F)c2)cc2ncccc12.
What is the InChIKey of 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride?
The InChIKey is MNETYBHIWAGPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF4N2O.C15H8F4N2O2.Cl3OP/c16-14-9-2-1-5-21-12(9)7-11(22-14)8-3-4-13(10(17)6-8)23-15(18,19)20;16-10-6-8(3-4-13(10)23-15(17,18)19)11-7-12-9(14(22)21-11)2-1-5-20-12;1-5(2,3)4/h1-7H;1-7H,(H,21,22);.
What are the key properties of 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride?
5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride has a molecular weight of 820.24 g/mol, XLogP of 11.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,6-naphthyridine;7-[3-fluoro-4-(trifluoromethoxy)phenyl]-6H-1,6-naphthyridin-5-one;phosphoryl trichloride is sourced from PubChem (CID 159615199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).