4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline

C12H13F2N3O — CID 63600050

IUPAC4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline
SMILESCCn1cc(COc2cc(F)c(N)cc2F)cn1
InChIInChI=1S/C12H13F2N3O/c1-2-17-6-8(5-16-17)7-18-12-4-9(13)11(15)3-10(12)14/h3-6H,2,7,15H2,1H3
InChIKeyIOSRXHLJXCOTON-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.34
Rot. Bonds4

About 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline

4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline (PubChem CID 63600050) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline
PubChem CID63600050
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline
SMILESCCn1cc(COc2cc(F)c(N)cc2F)cn1
InChIInChI=1S/C12H13F2N3O/c1-2-17-6-8(5-16-17)7-18-12-4-9(13)11(15)3-10(12)14/h3-6H,2,7,15H2,1H3
InChIKeyIOSRXHLJXCOTON-UHFFFAOYSA-N
XLogP2.34
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[(2-fluorophenoxy)methyl]pyrazole
CID 64766010
1-[2-[(1-ethylpyrazol-4-yl)methoxy]-5-fluorophenyl]butan-2-amine
CID 107701248
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
2-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 62126855
2,5-difluoro-4-(pyridin-4-ylmethoxy)aniline
CID 63598643
[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide
CID 63677026
1-[5-amino-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 116540975
4-[(5-bromo-2-methylphenoxy)methyl]-1-ethylpyrazole
CID 107283989
4-[(4-chlorophenoxy)methyl]-1-ethylpyrazole
CID 64764542
(1S)-1-[2-[(1-ethylpyrazol-4-yl)methoxy]-5-methylphenyl]ethanamine
CID 78936430
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656268
3-[(1-ethylpyrazol-4-yl)methoxy]naphthalen-2-ol
CID 62125688

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline (CID 63600050) is 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline is CCn1cc(COc2cc(F)c(N)cc2F)cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline?
The InChIKey is IOSRXHLJXCOTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-2-17-6-8(5-16-17)7-18-12-4-9(13)11(15)3-10(12)14/h3-6H,2,7,15H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline?
4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline has a molecular weight of 253.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)methoxy]-2,5-difluoroaniline is sourced from PubChem (CID 63600050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).