2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile

C9H13F3N2 — CID 60646401

IUPAC2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile
SMILESCC(C#N)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2/c1-7(5-13)14-4-2-3-8(6-14)9(10,11)12/h7-8H,2-4,6H2,1H3
InChIKeyXGHIOWDEQRSEMZ-UHFFFAOYSA-N
MW206.21 g/mol
LogP2.17
Rot. Bonds1

About 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile

2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile (PubChem CID 60646401) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile
PubChem CID60646401
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile
SMILESCC(C#N)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2/c1-7(5-13)14-4-2-3-8(6-14)9(10,11)12/h7-8H,2-4,6H2,1H3
InChIKeyXGHIOWDEQRSEMZ-UHFFFAOYSA-N
XLogP2.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-propan-2-yl-3-(trifluoromethyl)piperidine
CID 178173299
2-[1-(1-cyanoethyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197149
2-(3-formylpiperidin-1-yl)propanenitrile
CID 62656200
(2S)-N-propan-2-yl-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 100836067
N-[2-[3-(trifluoromethyl)piperidin-1-yl]propyl]cyclohexanamine
CID 62556762
2-methyl-3-[3-(trifluoromethyl)piperidin-1-yl]butanehydrazide
CID 79408805
(2S)-N-carbamoyl-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 26598322
2-[(3R)-3-hydroxypyrrolidin-1-yl]propanenitrile
CID 66291661
3-methoxy-2-[3-(trifluoromethyl)piperidin-1-yl]propan-1-amine
CID 103226820
2-[1-[3-(trifluoromethyl)piperidin-1-yl]ethyl]morpholine
CID 113398961
4-[3-[3-(trifluoromethyl)piperidin-1-yl]butyl]phenol
CID 82965632
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanenitrile
CID 79931948

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile?
The IUPAC name of 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile (CID 60646401) is 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile is CC(C#N)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile?
The InChIKey is XGHIOWDEQRSEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-7(5-13)14-4-2-3-8(6-14)9(10,11)12/h7-8H,2-4,6H2,1H3.
What are the key properties of 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile?
2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile has a molecular weight of 206.21 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 60646401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).