4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile

C7H5F3N2 — CID 169221064

IUPAC4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile
SMILESN#CC1CN=CC=C1C(F)(F)F
InChIInChI=1S/C7H5F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,5H,4H2
InChIKeyREHFKUHUXAKBTE-UHFFFAOYSA-N
MW174.12 g/mol
LogP1.70
Rot. Bonds

About 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile

4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile (PubChem CID 169221064) has the molecular formula C7H5F3N2 and a molecular weight of 174.12 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile
PubChem CID169221064
Molecular FormulaC7H5F3N2
Molecular Weight174.12 g/mol
Exact Mass174.04
IUPAC Name4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile
SMILESN#CC1CN=CC=C1C(F)(F)F
InChIInChI=1S/C7H5F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,5H,4H2
InChIKeyREHFKUHUXAKBTE-UHFFFAOYSA-N
XLogP1.70
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile?
The IUPAC name of 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile (CID 169221064) is 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile?
The canonical SMILES for 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile is N#CC1CN=CC=C1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile?
The InChIKey is REHFKUHUXAKBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,5H,4H2.
What are the key properties of 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile?
4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile has a molecular weight of 174.12 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2,3-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 169221064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).