4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile

C13H14F3N3 — CID 43345818

IUPAC4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3/c14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10/h1-2,7,10,18-19H,3-6H2
InChIKeyXKTWPVGVBLSSJQ-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.74
Rot. Bonds2

About 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile

4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 43345818) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID43345818
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3/c14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10/h1-2,7,10,18-19H,3-6H2
InChIKeyXKTWPVGVBLSSJQ-UHFFFAOYSA-N
XLogP2.74
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile (CID 43345818) is 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCNCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is XKTWPVGVBLSSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-13(15,16)12-7-11(2-1-9(12)8-17)19-10-3-5-18-6-4-10/h1-2,7,10,18-19H,3-6H2.
What are the key properties of 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile?
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 269.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43345818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).