1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine

C13H11F6N3 — CID 18677136

IUPAC1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine
SMILESCC(N)c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F6N3/c1-7(20)8-2-4-9(5-3-8)22-11(13(17,18)19)6-10(21-22)12(14,15)16/h2-7H,20H2,1H3
InChIKeyZOSKNRNSXFDSRX-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.93
Rot. Bonds2

About 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine

1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine (PubChem CID 18677136) has the molecular formula C13H11F6N3 and a molecular weight of 323.24 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine
PubChem CID18677136
Molecular FormulaC13H11F6N3
Molecular Weight323.24 g/mol
Exact Mass323.09
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine
SMILESCC(N)c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F6N3/c1-7(20)8-2-4-9(5-3-8)22-11(13(17,18)19)6-10(21-22)12(14,15)16/h2-7H,20H2,1H3
InChIKeyZOSKNRNSXFDSRX-UHFFFAOYSA-N
XLogP3.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine (CID 18677136) is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine is CC(N)c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine?
The InChIKey is ZOSKNRNSXFDSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N3/c1-7(20)8-2-4-9(5-3-8)22-11(13(17,18)19)6-10(21-22)12(14,15)16/h2-7H,20H2,1H3.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine?
1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine has a molecular weight of 323.24 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine is sourced from PubChem (CID 18677136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).