1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine

C12H14F3IN2 — CID 152874688

IUPAC1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(N2CCN(I)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3IN2/c1-9-2-3-11(10(8-9)12(13,14)15)17-4-6-18(16)7-5-17/h2-3,8H,4-7H2,1H3
InChIKeyUACDODVDQBOKOS-UHFFFAOYSA-N
MW370.16 g/mol
LogP3.49
Rot. Bonds1

About 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine

1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine (PubChem CID 152874688) has the molecular formula C12H14F3IN2 and a molecular weight of 370.16 g/mol. Its IUPAC name is 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine
PubChem CID152874688
Molecular FormulaC12H14F3IN2
Molecular Weight370.16 g/mol
Exact Mass370.02
IUPAC Name1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine
SMILESCc1ccc(N2CCN(I)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3IN2/c1-9-2-3-11(10(8-9)12(13,14)15)17-4-6-18(16)7-5-17/h2-3,8H,4-7H2,1H3
InChIKeyUACDODVDQBOKOS-UHFFFAOYSA-N
XLogP3.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine (CID 152874688) is 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine is Cc1ccc(N2CCN(I)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine?
The InChIKey is UACDODVDQBOKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3IN2/c1-9-2-3-11(10(8-9)12(13,14)15)17-4-6-18(16)7-5-17/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine?
1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine has a molecular weight of 370.16 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[4-methyl-2-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 152874688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).