3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile

C13H13F3N2 — CID 102816688

IUPAC3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)11-4-6-18(7-5-11)12-3-1-2-10(8-12)9-17/h1-3,8,11H,4-7H2
InChIKeyGVTQLEBBCQUJFR-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.34
Rot. Bonds1

About 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile

3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile (PubChem CID 102816688) has the molecular formula C13H13F3N2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
PubChem CID102816688
Molecular FormulaC13H13F3N2
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C13H13F3N2/c14-13(15,16)11-4-6-18(7-5-11)12-3-1-2-10(8-12)9-17/h1-3,8,11H,4-7H2
InChIKeyGVTQLEBBCQUJFR-UHFFFAOYSA-N
XLogP3.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-aminopyrrolidin-1-yl)benzonitrile
CID 62068386
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
CID 113080898
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile
CID 166832836
4-amino-1-(3-cyanophenyl)piperidine-4-carbonitrile
CID 117013111
1-(3-cyanophenyl)-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 117003320
3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
CID 8547871
4-(3-cyanophenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 113104573
3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile
CID 117004398

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile (CID 102816688) is 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile is N#Cc1cccc(N2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The InChIKey is GVTQLEBBCQUJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2/c14-13(15,16)11-4-6-18(7-5-11)12-3-1-2-10(8-12)9-17/h1-3,8,11H,4-7H2.
What are the key properties of 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile?
3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile has a molecular weight of 254.25 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 102816688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).