2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine

C12H13FN4O — CID 107259705

IUPAC2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine
SMILESCOc1cc(NCc2cccnn2)c(F)cc1N
InChIInChI=1S/C12H13FN4O/c1-18-12-6-11(9(13)5-10(12)14)15-7-8-3-2-4-16-17-8/h2-6,15H,7,14H2,1H3
InChIKeyCNYBCQBVLWHGIU-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.82
Rot. Bonds4

About 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine

2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine (PubChem CID 107259705) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine
PubChem CID107259705
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine
SMILESCOc1cc(NCc2cccnn2)c(F)cc1N
InChIInChI=1S/C12H13FN4O/c1-18-12-6-11(9(13)5-10(12)14)15-7-8-3-2-4-16-17-8/h2-6,15H,7,14H2,1H3
InChIKeyCNYBCQBVLWHGIU-UHFFFAOYSA-N
XLogP1.82
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(difluoromethoxy)-N-(pyridazin-3-ylmethyl)aniline
CID 91581487
1-[3-Methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]piperazine
CID 178851192
1-[5-Methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]piperazine
CID 178851203
N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline
CID 43663221
3-(difluoromethoxy)-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43699106
2-(difluoromethoxy)-5-methoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43699768
2-(difluoromethoxy)-5-methoxy-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43699772
3-(difluoromethoxy)-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881817
4-fluoro-2-methoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 54968102
2-(difluoromethoxy)-5-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972785
4-fluoro-2-methoxy-N-(1H-pyrazol-5-ylmethyl)aniline
CID 61516796
4-fluoro-5-methoxy-1-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine
CID 63598902

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine (CID 107259705) is 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine is COc1cc(NCc2cccnn2)c(F)cc1N.
What is the InChIKey of 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine?
The InChIKey is CNYBCQBVLWHGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-18-12-6-11(9(13)5-10(12)14)15-7-8-3-2-4-16-17-8/h2-6,15H,7,14H2,1H3.
What are the key properties of 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine?
2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine has a molecular weight of 248.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-1-N-(pyridazin-3-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 107259705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).