1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine

C13H14F3N3O — CID 169353320

IUPAC1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2N=C=O)CC1
InChIInChI=1S/C13H14F3N3O/c1-18-4-6-19(7-5-18)12-3-2-10(13(14,15)16)8-11(12)17-9-20/h2-3,8H,4-7H2,1H3
InChIKeyZQJUYQCJGZFSIO-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.42
Rot. Bonds2

About 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine

1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine (PubChem CID 169353320) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine
PubChem CID169353320
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2N=C=O)CC1
InChIInChI=1S/C13H14F3N3O/c1-18-4-6-19(7-5-18)12-3-2-10(13(14,15)16)8-11(12)17-9-20/h2-3,8H,4-7H2,1H3
InChIKeyZQJUYQCJGZFSIO-UHFFFAOYSA-N
XLogP2.42
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine?
The IUPAC name of 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine (CID 169353320) is 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine is CN1CCN(c2ccc(C(F)(F)F)cc2N=C=O)CC1.
What is the InChIKey of 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine?
The InChIKey is ZQJUYQCJGZFSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-18-4-6-19(7-5-18)12-3-2-10(13(14,15)16)8-11(12)17-9-20/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine?
1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine has a molecular weight of 285.27 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine is sourced from PubChem (CID 169353320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).