2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine

C18H16F3N3 — CID 22244639

IUPAC2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C18H16F3N3/c19-18(20,21)17-12-16(14-4-2-1-3-5-14)24(23-17)15-8-6-13(7-9-15)10-11-22/h1-9,12H,10-11,22H2
InChIKeyJMDOAXASCOUYJU-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.06
Rot. Bonds4

About 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine

2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine (PubChem CID 22244639) has the molecular formula C18H16F3N3 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine
PubChem CID22244639
Molecular FormulaC18H16F3N3
Molecular Weight331.34 g/mol
Exact Mass331.13
IUPAC Name2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine
SMILESNCCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIInChI=1S/C18H16F3N3/c19-18(20,21)17-12-16(14-4-2-1-3-5-14)24(23-17)15-8-6-13(7-9-15)10-11-22/h1-9,12H,10-11,22H2
InChIKeyJMDOAXASCOUYJU-UHFFFAOYSA-N
XLogP4.06
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine (CID 22244639) is 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine is NCCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine?
The InChIKey is JMDOAXASCOUYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3/c19-18(20,21)17-12-16(14-4-2-1-3-5-14)24(23-17)15-8-6-13(7-9-15)10-11-22/h1-9,12H,10-11,22H2.
What are the key properties of 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine?
2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine has a molecular weight of 331.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamine is sourced from PubChem (CID 22244639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).