4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline

C19H19F6N3 — CID 142814908

IUPAC4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H19F6N3/c20-18(21,22)14-9-13(10-15(11-14)19(23,24)25)12-27-5-7-28(8-6-27)17-3-1-16(26)2-4-17/h1-4,9-11H,5-8,12,26H2
InChIKeyALVUKISEOREITG-UHFFFAOYSA-N
MW403.37 g/mol
LogP4.63
Rot. Bonds3

About 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline

4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline (PubChem CID 142814908) has the molecular formula C19H19F6N3 and a molecular weight of 403.37 g/mol. Its IUPAC name is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
PubChem CID142814908
Molecular FormulaC19H19F6N3
Molecular Weight403.37 g/mol
Exact Mass403.15
IUPAC Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C19H19F6N3/c20-18(21,22)14-9-13(10-15(11-14)19(23,24)25)12-27-5-7-28(8-6-27)17-3-1-16(26)2-4-17/h1-4,9-11H,5-8,12,26H2
InChIKeyALVUKISEOREITG-UHFFFAOYSA-N
XLogP4.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]aniline
CID 135127202
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 58659410
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 19599716
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline
CID 43646271
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347
4-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 169272498
4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-2,6-dibutoxyphenol
CID 142665333

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline (CID 142814908) is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline is Nc1ccc(N2CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline?
The InChIKey is ALVUKISEOREITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F6N3/c20-18(21,22)14-9-13(10-15(11-14)19(23,24)25)12-27-5-7-28(8-6-27)17-3-1-16(26)2-4-17/h1-4,9-11H,5-8,12,26H2.
What are the key properties of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline?
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline has a molecular weight of 403.37 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 142814908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).