1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine

C12H14FN3O — CID 79225192

IUPAC1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
SMILESCc1noc(C)c1CNc1ccc(F)cc1N
InChIInChI=1S/C12H14FN3O/c1-7-10(8(2)17-16-7)6-15-12-4-3-9(13)5-11(12)14/h3-5,15H,6,14H2,1-2H3
InChIKeyWOAAIITZVPLLOR-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.62
Rot. Bonds3

About 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine

1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine (PubChem CID 79225192) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
PubChem CID79225192
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
SMILESCc1noc(C)c1CNc1ccc(F)cc1N
InChIInChI=1S/C12H14FN3O/c1-7-10(8(2)17-16-7)6-15-12-4-3-9(13)5-11(12)14/h3-5,15H,6,14H2,1-2H3
InChIKeyWOAAIITZVPLLOR-UHFFFAOYSA-N
XLogP2.62
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 79236204
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 79230520
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine
CID 79225193
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 60792213
4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine
CID 115124810
4-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393220
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
CID 107927620
1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 114179972
N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4-fluorophenyl]acetamide
CID 34067729
2-(2,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]propan-2-ol
CID 111334415
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylpyridin-3-amine
CID 63329724

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine (CID 79225192) is 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine is Cc1noc(C)c1CNc1ccc(F)cc1N.
What is the InChIKey of 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine?
The InChIKey is WOAAIITZVPLLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-7-10(8(2)17-16-7)6-15-12-4-3-9(13)5-11(12)14/h3-5,15H,6,14H2,1-2H3.
What are the key properties of 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine?
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine has a molecular weight of 235.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 79225192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).