2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile

C13H15F3N4 — CID 67958270

IUPAC2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1c(N2CCCC(C(F)(F)F)C2)ccc(N)c1N
InChIInChI=1S/C13H15F3N4/c14-13(15,16)8-2-1-5-20(7-8)11-4-3-10(18)12(19)9(11)6-17/h3-4,8H,1-2,5,7,18-19H2
InChIKeyYONNYTWNPFIRLP-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.50
Rot. Bonds1

About 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile

2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile (PubChem CID 67958270) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
PubChem CID67958270
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1c(N2CCCC(C(F)(F)F)C2)ccc(N)c1N
InChIInChI=1S/C13H15F3N4/c14-13(15,16)8-2-1-5-20(7-8)11-4-3-10(18)12(19)9(11)6-17/h3-4,8H,1-2,5,7,18-19H2
InChIKeyYONNYTWNPFIRLP-UHFFFAOYSA-N
XLogP2.50
TPSA79.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile (CID 67958270) is 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile is N#Cc1c(N2CCCC(C(F)(F)F)C2)ccc(N)c1N.
What is the InChIKey of 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
The InChIKey is YONNYTWNPFIRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c14-13(15,16)8-2-1-5-20(7-8)11-4-3-10(18)12(19)9(11)6-17/h3-4,8H,1-2,5,7,18-19H2.
What are the key properties of 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile?
2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile has a molecular weight of 284.29 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-6-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 67958270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).