1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine

C16H23F3N2 — CID 130454920

IUPAC1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H23F3N2/c1-12-5-6-13(16(17,18)19)11-14(12)20-7-9-21(10-8-20)15(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyXOHAVCANGOUGGN-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.93
Rot. Bonds1

About 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine

1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine (PubChem CID 130454920) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
PubChem CID130454920
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(C(F)(F)F)cc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H23F3N2/c1-12-5-6-13(16(17,18)19)11-14(12)20-7-9-21(10-8-20)15(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyXOHAVCANGOUGGN-UHFFFAOYSA-N
XLogP3.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 66477775
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 130454988
2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 102226461
2-(4-tert-butylpiperazin-1-yl)-4-methylaniline
CID 69043764
3-(4-tert-butylpiperazin-1-yl)-5-(trifluoromethyl)pyridazine
CID 133059610
1-tert-butyl-4-[5-(trifluoromethyl)-3-pyridinyl]piperazine
CID 123756396
1-[2-prop-1-ynyl-5-(trifluoromethyl)phenyl]pyrrolidine
CID 24938344
[4-[2-methyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methanone
CID 137436710
N-[2-(4-tert-butylpiperazin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 172808620
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
1-[2-ethynyl-5-(trifluoromethyl)phenyl]piperidine
CID 169489204

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine (CID 130454920) is 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine is Cc1ccc(C(F)(F)F)cc1N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine?
The InChIKey is XOHAVCANGOUGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-12-5-6-13(16(17,18)19)11-14(12)20-7-9-21(10-8-20)15(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine?
1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine has a molecular weight of 300.37 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 130454920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).