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

C12H14FN3O2 — CID 81170854

IUPAC4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cc(NCc2ccon2)c(N)cc1F
InChIInChI=1S/C12H14FN3O2/c1-2-17-12-6-11(10(14)5-9(12)13)15-7-8-3-4-18-16-8/h3-6,15H,2,7,14H2,1H3
InChIKeyKSXMBGGQLMHBFS-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.41
Rot. Bonds5

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

4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine (PubChem CID 81170854) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
PubChem CID81170854
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cc(NCc2ccon2)c(N)cc1F
InChIInChI=1S/C12H14FN3O2/c1-2-17-12-6-11(10(14)5-9(12)13)15-7-8-3-4-18-16-8/h3-6,15H,2,7,14H2,1H3
InChIKeyKSXMBGGQLMHBFS-UHFFFAOYSA-N
XLogP2.41
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.41
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

4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393343
2-ethoxy-4-N-(1,2-oxazol-3-ylmethyl)benzene-1,4-diamine
CID 81170745
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-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-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592969
4-ethoxy-5-fluoro-2-N-octylbenzene-1,2-diamine
CID 115566269
4-ethoxy-5-fluoro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 63593384
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
4-ethoxy-5-fluoro-2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 63593234
4-ethoxy-5-fluoro-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 55218205

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine (CID 81170854) is 4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine is CCOc1cc(NCc2ccon2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is KSXMBGGQLMHBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-2-17-12-6-11(10(14)5-9(12)13)15-7-8-3-4-18-16-8/h3-6,15H,2,7,14H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 251.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 81170854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).