2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine

C12H13F2N3 — CID 64559854

IUPAC2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(C(N)Cc2ccc(F)cc2F)cn1
InChIInChI=1S/C12H13F2N3/c1-17-7-9(6-16-17)12(15)4-8-2-3-10(13)5-11(8)14/h2-3,5-7,12H,4,15H2,1H3
InChIKeyKAQTYVQAILFAHE-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.94
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine

2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 64559854) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine
PubChem CID64559854
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(C(N)Cc2ccc(F)cc2F)cn1
InChIInChI=1S/C12H13F2N3/c1-17-7-9(6-16-17)12(15)4-8-2-3-10(13)5-11(8)14/h2-3,5-7,12H,4,15H2,1H3
InChIKeyKAQTYVQAILFAHE-UHFFFAOYSA-N
XLogP1.94
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine (CID 64559854) is 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(C(N)Cc2ccc(F)cc2F)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is KAQTYVQAILFAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-17-7-9(6-16-17)12(15)4-8-2-3-10(13)5-11(8)14/h2-3,5-7,12H,4,15H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine?
2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 237.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 64559854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).