3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile

C10H13F3N2 — CID 163582066

IUPAC3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile
SMILESCC(CC#N)C1=CC[C@@H](C(F)(F)F)NC1
InChIInChI=1S/C10H13F3N2/c1-7(4-5-14)8-2-3-9(15-6-8)10(11,12)13/h2,7,9,15H,3-4,6H2,1H3/t7?,9-/m0/s1
InChIKeyGIJQUOHUWBONPZ-NETXQHHPSA-N
MW218.22 g/mol
LogP2.39
Rot. Bonds2

About 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile

3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile (PubChem CID 163582066) has the molecular formula C10H13F3N2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile.

Molecular Properties

Compound Name3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile
PubChem CID163582066
Molecular FormulaC10H13F3N2
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Name3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile
SMILESCC(CC#N)C1=CC[C@@H](C(F)(F)F)NC1
InChIInChI=1S/C10H13F3N2/c1-7(4-5-14)8-2-3-9(15-6-8)10(11,12)13/h2,7,9,15H,3-4,6H2,1H3/t7?,9-/m0/s1
InChIKeyGIJQUOHUWBONPZ-NETXQHHPSA-N
XLogP2.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile?
The IUPAC name of 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile (CID 163582066) is 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile.
What is the SMILES notation for 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile?
The canonical SMILES for 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile is CC(CC#N)C1=CC[C@@H](C(F)(F)F)NC1.
What is the InChIKey of 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile?
The InChIKey is GIJQUOHUWBONPZ-NETXQHHPSA-N. The full InChI is InChI=1S/C10H13F3N2/c1-7(4-5-14)8-2-3-9(15-6-8)10(11,12)13/h2,7,9,15H,3-4,6H2,1H3/t7?,9-/m0/s1.
What are the key properties of 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile?
3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile has a molecular weight of 218.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-5-yl]butanenitrile is sourced from PubChem (CID 163582066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).