N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine

C13H12F5N3 — CID 66441867

IUPACN-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(-c2ccc(F)cc2F)c1C(F)(F)F
InChIInChI=1S/C13H12F5N3/c1-2-19-6-8-7-20-21(12(8)13(16,17)18)11-4-3-9(14)5-10(11)15/h3-5,7,19H,2,6H2,1H3
InChIKeyKMZZJSJQGLOVOT-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.28
Rot. Bonds4

About N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine

N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 66441867) has the molecular formula C13H12F5N3 and a molecular weight of 305.25 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID66441867
Molecular FormulaC13H12F5N3
Molecular Weight305.25 g/mol
Exact Mass305.10
IUPAC NameN-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(-c2ccc(F)cc2F)c1C(F)(F)F
InChIInChI=1S/C13H12F5N3/c1-2-19-6-8-7-20-21(12(8)13(16,17)18)11-4-3-9(14)5-10(11)15/h3-5,7,19H,2,6H2,1H3
InChIKeyKMZZJSJQGLOVOT-UHFFFAOYSA-N
XLogP3.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine (CID 66441867) is N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(-c2ccc(F)cc2F)c1C(F)(F)F.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is KMZZJSJQGLOVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5N3/c1-2-19-6-8-7-20-21(12(8)13(16,17)18)11-4-3-9(14)5-10(11)15/h3-5,7,19H,2,6H2,1H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 305.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66441867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).