3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline

C20H23ClF3N3 — CID 162593763

IUPAC3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline
SMILESCN1CCN(CCc2ccc(-c3c(Cl)cc(N)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H23ClF3N3/c1-26-8-10-27(11-9-26)7-6-14-2-4-15(5-3-14)19-17(20(22,23)24)12-16(25)13-18(19)21/h2-5,12-13H,6-11,25H2,1H3
InChIKeyOEAIKNQZQCHVHM-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.40
Rot. Bonds4

About 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline

3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline (PubChem CID 162593763) has the molecular formula C20H23ClF3N3 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline
PubChem CID162593763
Molecular FormulaC20H23ClF3N3
Molecular Weight397.87 g/mol
Exact Mass397.15
IUPAC Name3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline
SMILESCN1CCN(CCc2ccc(-c3c(Cl)cc(N)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H23ClF3N3/c1-26-8-10-27(11-9-26)7-6-14-2-4-15(5-3-14)19-17(20(22,23)24)12-16(25)13-18(19)21/h2-5,12-13H,6-11,25H2,1H3
InChIKeyOEAIKNQZQCHVHM-UHFFFAOYSA-N
XLogP4.40
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline 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 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline (CID 162593763) is 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline is CN1CCN(CCc2ccc(-c3c(Cl)cc(N)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline?
The InChIKey is OEAIKNQZQCHVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3/c1-26-8-10-27(11-9-26)7-6-14-2-4-15(5-3-14)19-17(20(22,23)24)12-16(25)13-18(19)21/h2-5,12-13H,6-11,25H2,1H3.
What are the key properties of 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline?
3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline has a molecular weight of 397.87 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 162593763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).