[3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine

C11H9BrF3N3 — CID 82797228

IUPAC[3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
SMILESNCc1ccc(-n2ccc(C(F)(F)F)n2)c(Br)c1
InChIInChI=1S/C11H9BrF3N3/c12-8-5-7(6-16)1-2-9(8)18-4-3-10(17-18)11(13,14)15/h1-5H,6,16H2
InChIKeyWLHJGUYHUNWLTP-UHFFFAOYSA-N
MW320.11 g/mol
LogP3.11
Rot. Bonds2

About [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine

[3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine (PubChem CID 82797228) has the molecular formula C11H9BrF3N3 and a molecular weight of 320.11 g/mol. Its IUPAC name is [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
PubChem CID82797228
Molecular FormulaC11H9BrF3N3
Molecular Weight320.11 g/mol
Exact Mass318.99
IUPAC Name[3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
SMILESNCc1ccc(-n2ccc(C(F)(F)F)n2)c(Br)c1
InChIInChI=1S/C11H9BrF3N3/c12-8-5-7(6-16)1-2-9(8)18-4-3-10(17-18)11(13,14)15/h1-5H,6,16H2
InChIKeyWLHJGUYHUNWLTP-UHFFFAOYSA-N
XLogP3.11
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine (CID 82797228) is [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine is NCc1ccc(-n2ccc(C(F)(F)F)n2)c(Br)c1.
What is the InChIKey of [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
The InChIKey is WLHJGUYHUNWLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3/c12-8-5-7(6-16)1-2-9(8)18-4-3-10(17-18)11(13,14)15/h1-5H,6,16H2.
What are the key properties of [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
[3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine has a molecular weight of 320.11 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine is sourced from PubChem (CID 82797228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).