4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine

C15H22F3N3 — CID 11162411

IUPAC4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine
SMILESNCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H22F3N3/c16-15(17,18)13-4-3-5-14(12-13)21-10-8-20(9-11-21)7-2-1-6-19/h3-5,12H,1-2,6-11,19H2
InChIKeyVOPRQONKUAZUBX-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.57
Rot. Bonds5

About 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine

4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine (PubChem CID 11162411) has the molecular formula C15H22F3N3 and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine
PubChem CID11162411
Molecular FormulaC15H22F3N3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine
SMILESNCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H22F3N3/c16-15(17,18)13-4-3-5-14(12-13)21-10-8-20(9-11-21)7-2-1-6-19/h3-5,12H,1-2,6-11,19H2
InChIKeyVOPRQONKUAZUBX-UHFFFAOYSA-N
XLogP2.57
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine (CID 11162411) is 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine is NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine?
The InChIKey is VOPRQONKUAZUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3/c16-15(17,18)13-4-3-5-14(12-13)21-10-8-20(9-11-21)7-2-1-6-19/h3-5,12H,1-2,6-11,19H2.
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine?
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine has a molecular weight of 301.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 11162411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).