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

C12H14FN3O — CID 79225193

IUPAC3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine
SMILESCc1noc(C)c1CNc1cc(N)cc(F)c1
InChIInChI=1S/C12H14FN3O/c1-7-12(8(2)17-16-7)6-15-11-4-9(13)3-10(14)5-11/h3-5,15H,6,14H2,1-2H3
InChIKeyPZBQKZKRJIPAAC-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.62
Rot. Bonds3

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

3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine (PubChem CID 79225193) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine
PubChem CID79225193
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine
SMILESCc1noc(C)c1CNc1cc(N)cc(F)c1
InChIInChI=1S/C12H14FN3O/c1-7-12(8(2)17-16-7)6-15-11-4-9(13)3-10(14)5-11/h3-5,15H,6,14H2,1-2H3
InChIKeyPZBQKZKRJIPAAC-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

1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
CID 104937892
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzene-1,3-dicarboxamide
CID 28781635
1-(3,5-difluorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]methanamine
CID 115579772
4-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 79223521
2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid
CID 113419845
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoropyrimidin-4-amine
CID 115417159
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
CID 28879203
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-4-amine
CID 43539826
2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80835120
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 79230520

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine (CID 79225193) is 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine is Cc1noc(C)c1CNc1cc(N)cc(F)c1.
What is the InChIKey of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine?
The InChIKey is PZBQKZKRJIPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-7-12(8(2)17-16-7)6-15-11-4-9(13)3-10(14)5-11/h3-5,15H,6,14H2,1-2H3.
What are the key properties of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine?
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-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 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 79225193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).