2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile

C8H9F3N2 — CID 87995250

IUPAC2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile
SMILESN#CCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H9F3N2/c9-8(10,11)7-1-4-13(5-2-7)6-3-12/h1H,2,4-6H2
InChIKeyYTYBHICIXNJJBM-UHFFFAOYSA-N
MW190.17 g/mol
LogP1.70
Rot. Bonds1

About 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile

2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile (PubChem CID 87995250) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile
PubChem CID87995250
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile
SMILESN#CCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C8H9F3N2/c9-8(10,11)7-1-4-13(5-2-7)6-3-12/h1H,2,4-6H2
InChIKeyYTYBHICIXNJJBM-UHFFFAOYSA-N
XLogP1.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile (CID 87995250) is 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile is N#CCN1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile?
The InChIKey is YTYBHICIXNJJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c9-8(10,11)7-1-4-13(5-2-7)6-3-12/h1H,2,4-6H2.
What are the key properties of 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile?
2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile has a molecular weight of 190.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile is sourced from PubChem (CID 87995250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).