3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine

C16H23F3N2 — CID 70097382

IUPAC3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine
SMILESCC(C)CCC1CN(c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C16H23F3N2/c1-12(2)6-7-14-11-21(9-8-20-14)15-5-3-4-13(10-15)16(17,18)19/h3-5,10,12,14,20H,6-9,11H2,1-2H3
InChIKeyBSBBLMVZWAEIIX-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.92
Rot. Bonds4

About 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine

3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 70097382) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID70097382
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine
SMILESCC(C)CCC1CN(c2cccc(C(F)(F)F)c2)CCN1
InChIInChI=1S/C16H23F3N2/c1-12(2)6-7-14-11-21(9-8-20-14)15-5-3-4-13(10-15)16(17,18)19/h3-5,10,12,14,20H,6-9,11H2,1-2H3
InChIKeyBSBBLMVZWAEIIX-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine
CID 64924394
2-(4-fluorophenyl)-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-2-yl]ethyl]propanamide
CID 70555219
1-(3-fluorophenyl)-3-(2-methylpropyl)piperazine
CID 64919809
N,N-dimethyl-3-[3-(2-methylpropyl)piperazin-1-yl]aniline
CID 115379281
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
N-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62513041
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
3-ethyl-1-[3-(trifluoromethyl)phenyl]piperidine
CID 130392683
1-(3,4-difluorophenyl)-3-(2-methylpropyl)piperazine
CID 64924018
3-methyl-1-(3-propan-2-ylphenyl)piperazine
CID 20814161
N-ethyl-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 43315146
N-methyl-1-[3-(trifluoromethyl)phenyl]azetidin-3-amine
CID 117002935

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine (CID 70097382) is 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine is CC(C)CCC1CN(c2cccc(C(F)(F)F)c2)CCN1.
What is the InChIKey of 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is BSBBLMVZWAEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-12(2)6-7-14-11-21(9-8-20-14)15-5-3-4-13(10-15)16(17,18)19/h3-5,10,12,14,20H,6-9,11H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine?
3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 300.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-1-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 70097382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).