3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine

C15H20ClF3N2 — CID 64923878

IUPAC3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
SMILESCCC(C)C1CN(c2ccc(Cl)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C15H20ClF3N2/c1-3-10(2)14-9-21(7-6-20-14)11-4-5-13(16)12(8-11)15(17,18)19/h4-5,8,10,14,20H,3,6-7,9H2,1-2H3
InChIKeyOWJOEJGQUHQWHR-UHFFFAOYSA-N
MW320.79 g/mol
LogP4.18
Rot. Bonds3

About 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine

3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine (PubChem CID 64923878) has the molecular formula C15H20ClF3N2 and a molecular weight of 320.79 g/mol. Its IUPAC name is 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
PubChem CID64923878
Molecular FormulaC15H20ClF3N2
Molecular Weight320.79 g/mol
Exact Mass320.13
IUPAC Name3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
SMILESCCC(C)C1CN(c2ccc(Cl)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C15H20ClF3N2/c1-3-10(2)14-9-21(7-6-20-14)11-4-5-13(16)12(8-11)15(17,18)19/h4-5,8,10,14,20H,3,6-7,9H2,1-2H3
InChIKeyOWJOEJGQUHQWHR-UHFFFAOYSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine (CID 64923878) is 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine is CCC(C)C1CN(c2ccc(Cl)c(C(F)(F)F)c2)CCN1.
What is the InChIKey of 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is OWJOEJGQUHQWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2/c1-3-10(2)14-9-21(7-6-20-14)11-4-5-13(16)12(8-11)15(17,18)19/h4-5,8,10,14,20H,3,6-7,9H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine?
3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 320.79 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 64923878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).