[2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine

C13H16FN3O — CID 62128084

IUPAC[2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine
SMILESCCn1cc(COc2cccc(F)c2CN)cn1
InChIInChI=1S/C13H16FN3O/c1-2-17-8-10(7-16-17)9-18-13-5-3-4-12(14)11(13)6-15/h3-5,7-8H,2,6,9,15H2,1H3
InChIKeyVMFDVBPQPPWDIG-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.08
Rot. Bonds5

About [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine

[2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine (PubChem CID 62128084) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine
PubChem CID62128084
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name[2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine
SMILESCCn1cc(COc2cccc(F)c2CN)cn1
InChIInChI=1S/C13H16FN3O/c1-2-17-8-10(7-16-17)9-18-13-5-3-4-12(14)11(13)6-15/h3-5,7-8H,2,6,9,15H2,1H3
InChIKeyVMFDVBPQPPWDIG-UHFFFAOYSA-N
XLogP2.08
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine?
The IUPAC name of [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine (CID 62128084) is [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine.
What is the SMILES notation for [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine?
The canonical SMILES for [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine is CCn1cc(COc2cccc(F)c2CN)cn1.
What is the InChIKey of [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine?
The InChIKey is VMFDVBPQPPWDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-2-17-8-10(7-16-17)9-18-13-5-3-4-12(14)11(13)6-15/h3-5,7-8H,2,6,9,15H2,1H3.
What are the key properties of [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine?
[2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine has a molecular weight of 249.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-ethylpyrazol-4-yl)methoxy]-6-fluorophenyl]methanamine is sourced from PubChem (CID 62128084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).