2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile

C13H14F3N3 — CID 850944

IUPAC2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)11-1-3-12(4-2-11)19-9-7-18(6-5-17)8-10-19/h1-4H,6-10H2
InChIKeyNWPWYUZMJZEPLM-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.35
Rot. Bonds2

About 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile

2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile (PubChem CID 850944) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
PubChem CID850944
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)11-1-3-12(4-2-11)19-9-7-18(6-5-17)8-10-19/h1-4H,6-10H2
InChIKeyNWPWYUZMJZEPLM-UHFFFAOYSA-N
XLogP2.35
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile (CID 850944) is 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile is N#CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile?
The InChIKey is NWPWYUZMJZEPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-13(15,16)11-1-3-12(4-2-11)19-9-7-18(6-5-17)8-10-19/h1-4H,6-10H2.
What are the key properties of 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile?
2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile has a molecular weight of 269.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 850944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).