2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile

C13H10F3N3O — CID 107143469

IUPAC2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCc1cnc(CNc2ccc(C(F)(F)F)cc2C#N)o1
InChIInChI=1S/C13H10F3N3O/c1-8-6-19-12(20-8)7-18-11-3-2-10(13(14,15)16)4-9(11)5-17/h2-4,6,18H,7H2,1H3
InChIKeyMESXPHXTHZSAGI-UHFFFAOYSA-N
MW281.24 g/mol
LogP3.49
Rot. Bonds3

About 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 107143469) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID107143469
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCc1cnc(CNc2ccc(C(F)(F)F)cc2C#N)o1
InChIInChI=1S/C13H10F3N3O/c1-8-6-19-12(20-8)7-18-11-3-2-10(13(14,15)16)4-9(11)5-17/h2-4,6,18H,7H2,1H3
InChIKeyMESXPHXTHZSAGI-UHFFFAOYSA-N
XLogP3.49
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556056
2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556069
2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911004
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 102837222
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911129
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 62117165
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107926869
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]-5-(trifluoromethyl)benzonitrile
CID 133359862

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 107143469) is 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile is Cc1cnc(CNc2ccc(C(F)(F)F)cc2C#N)o1.
What is the InChIKey of 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is MESXPHXTHZSAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c1-8-6-19-12(20-8)7-18-11-3-2-10(13(14,15)16)4-9(11)5-17/h2-4,6,18H,7H2,1H3.
What are the key properties of 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 281.24 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 107143469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).