4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine

C11H13FN4O2 — CID 106393343

IUPAC4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cc(NCc2ncon2)c(N)cc1F
InChIInChI=1S/C11H13FN4O2/c1-2-17-10-4-9(8(13)3-7(10)12)14-5-11-15-6-18-16-11/h3-4,6,14H,2,5,13H2,1H3
InChIKeyXOHHWQADQKQNBQ-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.80
Rot. Bonds5

About 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine (PubChem CID 106393343) has the molecular formula C11H13FN4O2 and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
PubChem CID106393343
Molecular FormulaC11H13FN4O2
Molecular Weight252.25 g/mol
Exact Mass252.10
IUPAC Name4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cc(NCc2ncon2)c(N)cc1F
InChIInChI=1S/C11H13FN4O2/c1-2-17-10-4-9(8(13)3-7(10)12)14-5-11-15-6-18-16-11/h3-4,6,14H,2,5,13H2,1H3
InChIKeyXOHHWQADQKQNBQ-UHFFFAOYSA-N
XLogP1.80
TPSA86.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
CID 81170854
4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine
CID 55216858
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 65246084
4-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393220
4-ethoxy-5-fluoro-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 63592499
4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 114954536
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
1-(2-amino-5-ethoxy-4-fluoroanilino)-2-methylpentan-2-ol
CID 106290189
4-ethoxy-5-fluoro-2-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,2-diamine
CID 80680826
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393336
3-(2-amino-5-ethoxy-4-fluoroanilino)propanamide
CID 63594462

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine (CID 106393343) is 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine is CCOc1cc(NCc2ncon2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is XOHHWQADQKQNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O2/c1-2-17-10-4-9(8(13)3-7(10)12)14-5-11-15-6-18-16-11/h3-4,6,14H,2,5,13H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 252.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 106393343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).