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

C11H12FN3O — CID 62376804

IUPAC4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CNc2cc(F)ccc2N)on1
InChIInChI=1S/C11H12FN3O/c1-7-4-9(16-15-7)6-14-11-5-8(12)2-3-10(11)13/h2-5,14H,6,13H2,1H3
InChIKeyFDKOSHQYYNSHHS-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.32
Rot. Bonds3

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

4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine (PubChem CID 62376804) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
PubChem CID62376804
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CNc2cc(F)ccc2N)on1
InChIInChI=1S/C11H12FN3O/c1-7-4-9(16-15-7)6-14-11-5-8(12)2-3-10(11)13/h2-5,14H,6,13H2,1H3
InChIKeyFDKOSHQYYNSHHS-UHFFFAOYSA-N
XLogP2.32
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.32
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

4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
CID 65342229
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 55234103
5-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 62376263
3-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]aniline
CID 126782089
2-fluoro-5-methoxy-1-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,4-diamine
CID 107259085
1-(4-fluoro-2-methylphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]methanamine
CID 62135129
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 62312935
2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 113295875
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 43304322
6-methoxy-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridine-2,3-diamine
CID 113286515
2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 113323939
4-fluoro-2-N-[(5-fluoro-2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115124144

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine (CID 62376804) is 4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine is Cc1cc(CNc2cc(F)ccc2N)on1.
What is the InChIKey of 4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine?
The InChIKey is FDKOSHQYYNSHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c1-7-4-9(16-15-7)6-14-11-5-8(12)2-3-10(11)13/h2-5,14H,6,13H2,1H3.
What are the key properties of 4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine?
4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine has a molecular weight of 221.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 62376804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).