5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine

C12H15FN4O — CID 106963343

IUPAC5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(CNc2nnc(CN)o2)cc(C)c1F
InChIInChI=1S/C12H15FN4O/c1-7-3-9(4-8(2)11(7)13)6-15-12-17-16-10(5-14)18-12/h3-4H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyTZVMTVLYTQYYQJ-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.90
Rot. Bonds4

About 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine

5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106963343) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106963343
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(CNc2nnc(CN)o2)cc(C)c1F
InChIInChI=1S/C12H15FN4O/c1-7-3-9(4-8(2)11(7)13)6-15-12-17-16-10(5-14)18-12/h3-4H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyTZVMTVLYTQYYQJ-UHFFFAOYSA-N
XLogP1.90
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine (CID 106963343) is 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine is Cc1cc(CNc2nnc(CN)o2)cc(C)c1F.
What is the InChIKey of 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is TZVMTVLYTQYYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-7-3-9(4-8(2)11(7)13)6-15-12-17-16-10(5-14)18-12/h3-4H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 250.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106963343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).