4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile

C13H10F3N3O — CID 103773149

IUPAC4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCc1cnc(CNc2ccc(C#N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C13H10F3N3O/c1-8-6-19-12(20-8)7-18-10-3-2-9(5-17)11(4-10)13(14,15)16/h2-4,6,18H,7H2,1H3
InChIKeyINNUIAQTJAUHCN-UHFFFAOYSA-N
MW281.24 g/mol
LogP3.49
Rot. Bonds3

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

4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 103773149) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID103773149
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESCc1cnc(CNc2ccc(C#N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C13H10F3N3O/c1-8-6-19-12(20-8)7-18-10-3-2-9(5-17)11(4-10)13(14,15)16/h2-4,6,18H,7H2,1H3
InChIKeyINNUIAQTJAUHCN-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

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-methylaniline
CID 72107248
5-[(5-Methyl-1,3-oxazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 86794318
4-[(1,3-Oxazol-5-ylmethyl)(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632215
4-[[5-(Hydroxymethyl)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87625821
5-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 87626984
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
4-[1,3-Oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87629180
4-[[5-(Methylideneamino)-1,3-oxazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 143366975
N-[4-[(Z)-1-amino-3-(1,3-oxazol-2-ylmethylimino)prop-1-en-2-yl]-3-cyano-5-fluorophenyl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 177148206
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 52477479
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylamino]-2-fluorobenzonitrile
CID 55058160
4-[[1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]-2-(trifluoromethyl)benzonitrile
CID 60294615

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile (CID 103773149) is 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile is Cc1cnc(CNc2ccc(C#N)c(C(F)(F)F)c2)o1.
What is the InChIKey of 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is INNUIAQTJAUHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c1-8-6-19-12(20-8)7-18-10-3-2-9(5-17)11(4-10)13(14,15)16/h2-4,6,18H,7H2,1H3.
What are the key properties of 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(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 4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103773149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).