2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile

C13H13F3N2 — CID 114058088

IUPAC2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(c1cc(F)c(F)cc1F)N1CCCCC1
InChIInChI=1S/C13H13F3N2/c14-10-7-12(16)11(15)6-9(10)13(8-17)18-4-2-1-3-5-18/h6-7,13H,1-5H2
InChIKeyNJIOWJIPBFLNNC-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.15
Rot. Bonds2

About 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile

2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile (PubChem CID 114058088) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile
PubChem CID114058088
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(c1cc(F)c(F)cc1F)N1CCCCC1
InChIInChI=1S/C13H13F3N2/c14-10-7-12(16)11(15)6-9(10)13(8-17)18-4-2-1-3-5-18/h6-7,13H,1-5H2
InChIKeyNJIOWJIPBFLNNC-UHFFFAOYSA-N
XLogP3.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-difluorophenyl)-2-piperidin-1-ylacetonitrile
CID 63667086
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648803
2-(2-bromophenyl)-2-piperidin-1-ylacetonitrile
CID 43802860
2-(2,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65420307
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetonitrile
CID 84756935
2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile
CID 79583925
2-(2-hydroxy-5-methylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 84757120
2-(2,4-difluorophenyl)-2-(4-ethylpiperazin-1-yl)acetonitrile
CID 84746336
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
2-(4-hydroxy-3,5-dimethylphenyl)-2-piperidin-1-ylacetonitrile
CID 43802879
2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63077486
(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile
CID 9179426

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile (CID 114058088) is 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile is N#CC(c1cc(F)c(F)cc1F)N1CCCCC1.
What is the InChIKey of 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile?
The InChIKey is NJIOWJIPBFLNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c14-10-7-12(16)11(15)6-9(10)13(8-17)18-4-2-1-3-5-18/h6-7,13H,1-5H2.
What are the key properties of 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile?
2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile has a molecular weight of 254.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 114058088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).