2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

C14H16F3N3O — CID 79791093

IUPAC2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCc1ccc(Cc2noc(C(C)(N)C(F)(F)F)n2)cc1C
InChIInChI=1S/C14H16F3N3O/c1-8-4-5-10(6-9(8)2)7-11-19-12(21-20-11)13(3,18)14(15,16)17/h4-6H,7,18H2,1-3H3
InChIKeyVYWVRCHJQXFJHL-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.01
Rot. Bonds3

About 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (PubChem CID 79791093) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
PubChem CID79791093
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCc1ccc(Cc2noc(C(C)(N)C(F)(F)F)n2)cc1C
InChIInChI=1S/C14H16F3N3O/c1-8-4-5-10(6-9(8)2)7-11-19-12(21-20-11)13(3,18)14(15,16)17/h4-6H,7,18H2,1-3H3
InChIKeyVYWVRCHJQXFJHL-UHFFFAOYSA-N
XLogP3.01
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (CID 79791093) is 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is Cc1ccc(Cc2noc(C(C)(N)C(F)(F)F)n2)cc1C.
What is the InChIKey of 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is VYWVRCHJQXFJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-8-4-5-10(6-9(8)2)7-11-19-12(21-20-11)13(3,18)14(15,16)17/h4-6H,7,18H2,1-3H3.
What are the key properties of 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 299.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 79791093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).