4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline

C16H24F3N3 — CID 59864170

IUPAC4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)CN1CCN(c2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H24F3N3/c1-15(2,3)11-21-6-8-22(9-7-21)14-5-4-12(20)10-13(14)16(17,18)19/h4-5,10H,6-9,11,20H2,1-3H3
InChIKeyQAPJFELJRQKLCP-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.46
Rot. Bonds2

About 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline

4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline (PubChem CID 59864170) has the molecular formula C16H24F3N3 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline
PubChem CID59864170
Molecular FormulaC16H24F3N3
Molecular Weight315.38 g/mol
Exact Mass315.19
IUPAC Name4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)CN1CCN(c2ccc(N)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H24F3N3/c1-15(2,3)11-21-6-8-22(9-7-21)14-5-4-12(20)10-13(14)16(17,18)19/h4-5,10H,6-9,11,20H2,1-3H3
InChIKeyQAPJFELJRQKLCP-UHFFFAOYSA-N
XLogP3.46
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.46
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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline (CID 59864170) is 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline is CC(C)(C)CN1CCN(c2ccc(N)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline?
The InChIKey is QAPJFELJRQKLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3/c1-15(2,3)11-21-6-8-22(9-7-21)14-5-4-12(20)10-13(14)16(17,18)19/h4-5,10H,6-9,11,20H2,1-3H3.
What are the key properties of 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline?
4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline has a molecular weight of 315.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 59864170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).