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

C13H16F4N2 — CID 80505562

IUPAC1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine
SMILESCC1CN(Cc2ccc(F)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C13H16F4N2/c1-9-7-19(5-4-18-9)8-10-2-3-12(14)11(6-10)13(15,16)17/h2-3,6,9,18H,4-5,7-8H2,1H3
InChIKeyYDMBNCRTDGNHCS-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.64
Rot. Bonds2

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

1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine (PubChem CID 80505562) has the molecular formula C13H16F4N2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine
PubChem CID80505562
Molecular FormulaC13H16F4N2
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine
SMILESCC1CN(Cc2ccc(F)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C13H16F4N2/c1-9-7-19(5-4-18-9)8-10-2-3-12(14)11(6-10)13(15,16)17/h2-3,6,9,18H,4-5,7-8H2,1H3
InChIKeyYDMBNCRTDGNHCS-UHFFFAOYSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine?
The IUPAC name of 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine (CID 80505562) is 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine.
What is the SMILES notation for 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine?
The canonical SMILES for 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine is CC1CN(Cc2ccc(F)c(C(F)(F)F)c2)CCN1.
What is the InChIKey of 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine?
The InChIKey is YDMBNCRTDGNHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2/c1-9-7-19(5-4-18-9)8-10-2-3-12(14)11(6-10)13(15,16)17/h2-3,6,9,18H,4-5,7-8H2,1H3.
What are the key properties of 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine?
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine has a molecular weight of 276.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine is sourced from PubChem (CID 80505562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).