1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine

C11H11F3N4 — CID 79770648

IUPAC1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCn1cc(Nc2ccc(N)cc2C(F)(F)F)cn1
InChIInChI=1S/C11H11F3N4/c1-18-6-8(5-16-18)17-10-3-2-7(15)4-9(10)11(12,13)14/h2-6,17H,15H2,1H3
InChIKeyABFZUIKMWGJFHL-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.76
Rot. Bonds2

About 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine

1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 79770648) has the molecular formula C11H11F3N4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID79770648
Molecular FormulaC11H11F3N4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCn1cc(Nc2ccc(N)cc2C(F)(F)F)cn1
InChIInChI=1S/C11H11F3N4/c1-18-6-8(5-16-18)17-10-3-2-7(15)4-9(10)11(12,13)14/h2-6,17H,15H2,1H3
InChIKeyABFZUIKMWGJFHL-UHFFFAOYSA-N
XLogP2.76
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 79770648) is 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine is Cn1cc(Nc2ccc(N)cc2C(F)(F)F)cn1.
What is the InChIKey of 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is ABFZUIKMWGJFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4/c1-18-6-8(5-16-18)17-10-3-2-7(15)4-9(10)11(12,13)14/h2-6,17H,15H2,1H3.
What are the key properties of 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 256.23 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 79770648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).