5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile

C14H13FN2 — CID 67952248

IUPAC5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile
SMILESCC1=CC(c2ccc(F)c(C#N)c2)C=C(C)N1
InChIInChI=1S/C14H13FN2/c1-9-5-12(6-10(2)17-9)11-3-4-14(15)13(7-11)8-16/h3-7,12,17H,1-2H3
InChIKeyFAEPGTSAEYVXTE-UHFFFAOYSA-N
MW228.27 g/mol
LogP3.19
Rot. Bonds1

About 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile

5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile (PubChem CID 67952248) has the molecular formula C14H13FN2 and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile
PubChem CID67952248
Molecular FormulaC14H13FN2
Molecular Weight228.27 g/mol
Exact Mass228.11
IUPAC Name5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile
SMILESCC1=CC(c2ccc(F)c(C#N)c2)C=C(C)N1
InChIInChI=1S/C14H13FN2/c1-9-5-12(6-10(2)17-9)11-3-4-14(15)13(7-11)8-16/h3-7,12,17H,1-2H3
InChIKeyFAEPGTSAEYVXTE-UHFFFAOYSA-N
XLogP3.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile (CID 67952248) is 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile is CC1=CC(c2ccc(F)c(C#N)c2)C=C(C)N1.
What is the InChIKey of 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile?
The InChIKey is FAEPGTSAEYVXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2/c1-9-5-12(6-10(2)17-9)11-3-4-14(15)13(7-11)8-16/h3-7,12,17H,1-2H3.
What are the key properties of 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile?
5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile has a molecular weight of 228.27 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 67952248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).