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

C18H18F6N4 — CID 102226461

IUPAC2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(c2ccc(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C18H18F6N4/c19-17(20,21)11-1-3-15(13(25)9-11)27-5-7-28(8-6-27)16-4-2-12(10-14(16)26)18(22,23)24/h1-4,9-10H,5-8,25-26H2
InChIKeyYDKMRRNMFKBBTP-UHFFFAOYSA-N
MW404.36 g/mol
LogP4.22
Rot. Bonds2

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

2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline (PubChem CID 102226461) has the molecular formula C18H18F6N4 and a molecular weight of 404.36 g/mol. Its IUPAC name is 2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
PubChem CID102226461
Molecular FormulaC18H18F6N4
Molecular Weight404.36 g/mol
Exact Mass404.14
IUPAC Name2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1N1CCN(c2ccc(C(F)(F)F)cc2N)CC1
InChIInChI=1S/C18H18F6N4/c19-17(20,21)11-1-3-15(13(25)9-11)27-5-7-28(8-6-27)16-4-2-12(10-14(16)26)18(22,23)24/h1-4,9-10H,5-8,25-26H2
InChIKeyYDKMRRNMFKBBTP-UHFFFAOYSA-N
XLogP4.22
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 54.22
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-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline (CID 102226461) is 2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1N1CCN(c2ccc(C(F)(F)F)cc2N)CC1.
What is the InChIKey of 2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline?
The InChIKey is YDKMRRNMFKBBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4/c19-17(20,21)11-1-3-15(13(25)9-11)27-5-7-28(8-6-27)16-4-2-12(10-14(16)26)18(22,23)24/h1-4,9-10H,5-8,25-26H2.
What are the key properties of 2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline?
2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline has a molecular weight of 404.36 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 102226461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).