1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine

C16H22F4N2 — CID 58366569

IUPAC1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine
SMILESCCC(C)N1CCN(c2cc(C)cc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C16H22F4N2/c1-4-12(3)21-5-7-22(8-6-21)14-10-11(2)9-13(15(14)17)16(18,19)20/h9-10,12H,4-8H2,1-3H3
InChIKeyMUEYVBZMKQGEHV-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.07
Rot. Bonds3

About 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine

1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine (PubChem CID 58366569) has the molecular formula C16H22F4N2 and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine
PubChem CID58366569
Molecular FormulaC16H22F4N2
Molecular Weight318.36 g/mol
Exact Mass318.17
IUPAC Name1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine
SMILESCCC(C)N1CCN(c2cc(C)cc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C16H22F4N2/c1-4-12(3)21-5-7-22(8-6-21)14-10-11(2)9-13(15(14)17)16(18,19)20/h9-10,12H,4-8H2,1-3H3
InChIKeyMUEYVBZMKQGEHV-UHFFFAOYSA-N
XLogP4.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine (CID 58366569) is 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine is CCC(C)N1CCN(c2cc(C)cc(C(F)(F)F)c2F)CC1.
What is the InChIKey of 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is MUEYVBZMKQGEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N2/c1-4-12(3)21-5-7-22(8-6-21)14-10-11(2)9-13(15(14)17)16(18,19)20/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine?
1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 318.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 58366569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).