(3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile

C11H15F3N2O — CID 164636184

IUPAC(3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile
SMILESC[C@]1(C#N)CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O/c1-10(7-15)4-2-6-16(8-10)9(17)3-5-11(12,13)14/h2-6,8H2,1H3/t10-/m1/s1
InChIKeyGUGQUMJUTMYAAH-SNVBAGLBSA-N
MW248.25 g/mol
LogP2.48
Rot. Bonds2

About (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile

(3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile (PubChem CID 164636184) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile
PubChem CID164636184
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name(3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile
SMILESC[C@]1(C#N)CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O/c1-10(7-15)4-2-6-16(8-10)9(17)3-5-11(12,13)14/h2-6,8H2,1H3/t10-/m1/s1
InChIKeyGUGQUMJUTMYAAH-SNVBAGLBSA-N
XLogP2.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile?
The IUPAC name of (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile (CID 164636184) is (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile?
The canonical SMILES for (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile is C[C@]1(C#N)CCCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile?
The InChIKey is GUGQUMJUTMYAAH-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-10(7-15)4-2-6-16(8-10)9(17)3-5-11(12,13)14/h2-6,8H2,1H3/t10-/m1/s1.
What are the key properties of (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile?
(3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile has a molecular weight of 248.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carbonitrile is sourced from PubChem (CID 164636184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).