4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile

C19H11F3N2O2 — CID 175838810

IUPAC4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile
SMILESCCC1=C(Cc2ccnc(C#N)c2F)C(=O)c2c(F)ccc(F)c2C1=O
InChIInChI=1S/C19H11F3N2O2/c1-2-10-11(7-9-5-6-24-14(8-23)17(9)22)19(26)16-13(21)4-3-12(20)15(16)18(10)25/h3-6H,2,7H2,1H3
InChIKeyODEPVRIKLRKVSE-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.70
Rot. Bonds3

About 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile

4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile (PubChem CID 175838810) has the molecular formula C19H11F3N2O2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile
PubChem CID175838810
Molecular FormulaC19H11F3N2O2
Molecular Weight356.30 g/mol
Exact Mass356.08
IUPAC Name4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile
SMILESCCC1=C(Cc2ccnc(C#N)c2F)C(=O)c2c(F)ccc(F)c2C1=O
InChIInChI=1S/C19H11F3N2O2/c1-2-10-11(7-9-5-6-24-14(8-23)17(9)22)19(26)16-13(21)4-3-12(20)15(16)18(10)25/h3-6H,2,7H2,1H3
InChIKeyODEPVRIKLRKVSE-UHFFFAOYSA-N
XLogP3.70
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile?
The IUPAC name of 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile (CID 175838810) is 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile?
The canonical SMILES for 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile is CCC1=C(Cc2ccnc(C#N)c2F)C(=O)c2c(F)ccc(F)c2C1=O.
What is the InChIKey of 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile?
The InChIKey is ODEPVRIKLRKVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N2O2/c1-2-10-11(7-9-5-6-24-14(8-23)17(9)22)19(26)16-13(21)4-3-12(20)15(16)18(10)25/h3-6H,2,7H2,1H3.
What are the key properties of 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile?
4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile has a molecular weight of 356.30 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-5,8-difluoro-1,4-dioxonaphthalen-2-yl)methyl]-3-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 175838810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).