4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol

C18H18ClF3N2O — CID 1375754

IUPAC4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18ClF3N2O/c19-15-4-5-17(25)13(10-15)12-23-6-8-24(9-7-23)16-3-1-2-14(11-16)18(20,21)22/h1-5,10-11,25H,6-9,12H2
InChIKeyYKZYXYXWCSUFHS-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.39
Rot. Bonds3

About 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol

4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol (PubChem CID 1375754) has the molecular formula C18H18ClF3N2O and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
PubChem CID1375754
Molecular FormulaC18H18ClF3N2O
Molecular Weight370.80 g/mol
Exact Mass370.11
IUPAC Name4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
SMILESOc1ccc(Cl)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H18ClF3N2O/c19-15-4-5-17(25)13(10-15)12-23-6-8-24(9-7-23)16-3-1-2-14(11-16)18(20,21)22/h1-5,10-11,25H,6-9,12H2
InChIKeyYKZYXYXWCSUFHS-UHFFFAOYSA-N
XLogP4.39
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol (CID 1375754) is 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol is Oc1ccc(Cl)cc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol?
The InChIKey is YKZYXYXWCSUFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O/c19-15-4-5-17(25)13(10-15)12-23-6-8-24(9-7-23)16-3-1-2-14(11-16)18(20,21)22/h1-5,10-11,25H,6-9,12H2.
What are the key properties of 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol?
4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol has a molecular weight of 370.80 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 1375754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).