2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline

C17H17F4N3 — CID 19627015

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H17F4N3/c18-13-2-4-14(5-3-13)23-7-9-24(10-8-23)16-6-1-12(11-15(16)22)17(19,20)21/h1-6,11H,7-10,22H2
InChIKeyWHXRQEMTJMAINF-UHFFFAOYSA-N
MW339.34 g/mol
LogP3.75
Rot. Bonds2

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline

2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline (PubChem CID 19627015) has the molecular formula C17H17F4N3 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
PubChem CID19627015
Molecular FormulaC17H17F4N3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H17F4N3/c18-13-2-4-14(5-3-13)23-7-9-24(10-8-23)16-6-1-12(11-15(16)22)17(19,20)21/h1-6,11H,7-10,22H2
InChIKeyWHXRQEMTJMAINF-UHFFFAOYSA-N
XLogP3.75
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline (CID 19627015) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
The InChIKey is WHXRQEMTJMAINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3/c18-13-2-4-14(5-3-13)23-7-9-24(10-8-23)16-6-1-12(11-15(16)22)17(19,20)21/h1-6,11H,7-10,22H2.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline?
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline has a molecular weight of 339.34 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 19627015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).