2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile

C9H13FN2 — CID 170601939

IUPAC2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile
SMILESCCN1CC(F)=CC(CC#N)C1
InChIInChI=1S/C9H13FN2/c1-2-12-6-8(3-4-11)5-9(10)7-12/h5,8H,2-3,6-7H2,1H3
InChIKeyQBGAUSIKODUXKJ-UHFFFAOYSA-N
MW168.21 g/mol
LogP1.71
Rot. Bonds2

About 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile

2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile (PubChem CID 170601939) has the molecular formula C9H13FN2 and a molecular weight of 168.21 g/mol. Its IUPAC name is 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile
PubChem CID170601939
Molecular FormulaC9H13FN2
Molecular Weight168.21 g/mol
Exact Mass168.11
IUPAC Name2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile
SMILESCCN1CC(F)=CC(CC#N)C1
InChIInChI=1S/C9H13FN2/c1-2-12-6-8(3-4-11)5-9(10)7-12/h5,8H,2-3,6-7H2,1H3
InChIKeyQBGAUSIKODUXKJ-UHFFFAOYSA-N
XLogP1.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile?
The IUPAC name of 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile (CID 170601939) is 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile.
What is the SMILES notation for 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile?
The canonical SMILES for 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile is CCN1CC(F)=CC(CC#N)C1.
What is the InChIKey of 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile?
The InChIKey is QBGAUSIKODUXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c1-2-12-6-8(3-4-11)5-9(10)7-12/h5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile?
2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile has a molecular weight of 168.21 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile is sourced from PubChem (CID 170601939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).