5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile

C15H14F3N3O2 — CID 47052792

IUPAC5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCc1noc(C)c1CNc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C15H14F3N3O2/c1-9-13(10(2)23-21-9)7-20-12-3-4-14(11(5-12)6-19)22-8-15(16,17)18/h3-5,20H,7-8H2,1-2H3
InChIKeyFFHJNTQADSITKZ-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.72
Rot. Bonds5

About 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 47052792) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID47052792
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCc1noc(C)c1CNc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C15H14F3N3O2/c1-9-13(10(2)23-21-9)7-20-12-3-4-14(11(5-12)6-19)22-8-15(16,17)18/h3-5,20H,7-8H2,1-2H3
InChIKeyFFHJNTQADSITKZ-UHFFFAOYSA-N
XLogP3.72
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609
5-(thiadiazol-4-ylmethylamino)-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 91652132
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyaniline
CID 63997036
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46487476
[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethoxyphenyl]methanol
CID 60980472
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-propoxyaniline
CID 60934618
5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 47063931
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
CID 107927620
2-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-N-cyclopropylacetamide
CID 51088495
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 34066495
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide
CID 46467441

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile (CID 47052792) is 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile is Cc1noc(C)c1CNc1ccc(OCC(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is FFHJNTQADSITKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-9-13(10(2)23-21-9)7-20-12-3-4-14(11(5-12)6-19)22-8-15(16,17)18/h3-5,20H,7-8H2,1-2H3.
What are the key properties of 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile?
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 325.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 47052792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).