1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine

C16H22F4N2 — CID 176717005

IUPAC1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine
SMILESCC1CN(C(c2ccc(C(F)(F)F)cc2F)C(C)C)CCN1
InChIInChI=1S/C16H22F4N2/c1-10(2)15(22-7-6-21-11(3)9-22)13-5-4-12(8-14(13)17)16(18,19)20/h4-5,8,10-11,15,21H,6-7,9H2,1-3H3
InChIKeyJRZNISFBHQITKN-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.84
Rot. Bonds3

About 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine

1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine (PubChem CID 176717005) has the molecular formula C16H22F4N2 and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine
PubChem CID176717005
Molecular FormulaC16H22F4N2
Molecular Weight318.36 g/mol
Exact Mass318.17
IUPAC Name1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine
SMILESCC1CN(C(c2ccc(C(F)(F)F)cc2F)C(C)C)CCN1
InChIInChI=1S/C16H22F4N2/c1-10(2)15(22-7-6-21-11(3)9-22)13-5-4-12(8-14(13)17)16(18,19)20/h4-5,8,10-11,15,21H,6-7,9H2,1-3H3
InChIKeyJRZNISFBHQITKN-UHFFFAOYSA-N
XLogP3.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165372
1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171291681
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171291697
1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171279072
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311008
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171170650
1-[(1S)-2,2,2-trifluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171176590
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine
CID 176717060
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173767
3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 66477775
1-[(1S)-3-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165308
1-[1-(2-fluorophenyl)ethyl]-3-methylpiperazine;hydrochloride
CID 119924252

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine?
The IUPAC name of 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine (CID 176717005) is 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine.
What is the SMILES notation for 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine?
The canonical SMILES for 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine is CC1CN(C(c2ccc(C(F)(F)F)cc2F)C(C)C)CCN1.
What is the InChIKey of 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine?
The InChIKey is JRZNISFBHQITKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N2/c1-10(2)15(22-7-6-21-11(3)9-22)13-5-4-12(8-14(13)17)16(18,19)20/h4-5,8,10-11,15,21H,6-7,9H2,1-3H3.
What are the key properties of 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine?
1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine has a molecular weight of 318.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-methylpiperazine is sourced from PubChem (CID 176717005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).