4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C15H17F3N2 — CID 11549342

IUPAC4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1CCCCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2/c1-2-12-5-3-4-8-20(12)13-7-6-11(10-19)14(9-13)15(16,17)18/h6-7,9,12H,2-5,8H2,1H3/t12-/m0/s1
InChIKeyFROZJVLDDDEYSX-LBPRGKRZSA-N
MW282.31 g/mol
LogP4.35
Rot. Bonds2

About 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 11549342) has the molecular formula C15H17F3N2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID11549342
Molecular FormulaC15H17F3N2
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1CCCCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2/c1-2-12-5-3-4-8-20(12)13-7-6-11(10-19)14(9-13)15(16,17)18/h6-7,9,12H,2-5,8H2,1H3/t12-/m0/s1
InChIKeyFROZJVLDDDEYSX-LBPRGKRZSA-N
XLogP4.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 11549342) is 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC[C@H]1CCCCN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FROZJVLDDDEYSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F3N2/c1-2-12-5-3-4-8-20(12)13-7-6-11(10-19)14(9-13)15(16,17)18/h6-7,9,12H,2-5,8H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 282.31 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-ethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11549342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).