2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine

C20H9ClF6N2 — CID 53242882

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine
SMILESFC(F)(F)c1cc(-c2ccc3cnc4ccc(Cl)cc4c3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H9ClF6N2/c21-14-2-4-17-15(8-14)18-10(9-28-17)1-3-16(29-18)11-5-12(19(22,23)24)7-13(6-11)20(25,26)27/h1-9H
InChIKeyBCKZFNRRMAHJNH-UHFFFAOYSA-N
MW426.75 g/mol
LogP7.14
Rot. Bonds1

About 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine

2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine (PubChem CID 53242882) has the molecular formula C20H9ClF6N2 and a molecular weight of 426.75 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine
PubChem CID53242882
Molecular FormulaC20H9ClF6N2
Molecular Weight426.75 g/mol
Exact Mass426.04
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine
SMILESFC(F)(F)c1cc(-c2ccc3cnc4ccc(Cl)cc4c3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H9ClF6N2/c21-14-2-4-17-15(8-14)18-10(9-28-17)1-3-16(29-18)11-5-12(19(22,23)24)7-13(6-11)20(25,26)27/h1-9H
InChIKeyBCKZFNRRMAHJNH-UHFFFAOYSA-N
XLogP7.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.75
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine (CID 53242882) is 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine is FC(F)(F)c1cc(-c2ccc3cnc4ccc(Cl)cc4c3n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine?
The InChIKey is BCKZFNRRMAHJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF6N2/c21-14-2-4-17-15(8-14)18-10(9-28-17)1-3-16(29-18)11-5-12(19(22,23)24)7-13(6-11)20(25,26)27/h1-9H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine?
2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine has a molecular weight of 426.75 g/mol, XLogP of 7.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-9-chlorobenzo[h][1,6]naphthyridine is sourced from PubChem (CID 53242882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).