2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile

C15H8F6N4O — CID 87627584

IUPAC2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
SMILESN#Cc1cnc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H8F6N4O/c16-14(17,18)8-25(7-13-24-6-11(5-23)26-13)10-2-1-9(4-22)12(3-10)15(19,20)21/h1-3,6H,7-8H2
InChIKeyGRSVGRBMJLKUQJ-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.01
Rot. Bonds4

About 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile

2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile (PubChem CID 87627584) has the molecular formula C15H8F6N4O and a molecular weight of 374.24 g/mol. Its IUPAC name is 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
PubChem CID87627584
Molecular FormulaC15H8F6N4O
Molecular Weight374.24 g/mol
Exact Mass374.06
IUPAC Name2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
SMILESN#Cc1cnc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1
InChIInChI=1S/C15H8F6N4O/c16-14(17,18)8-25(7-13-24-6-11(5-23)26-13)10-2-1-9(4-22)12(3-10)15(19,20)21/h1-3,6H,7-8H2
InChIKeyGRSVGRBMJLKUQJ-UHFFFAOYSA-N
XLogP4.01
TPSA76.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 89169407
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-3-carbonitrile
CID 12001689
4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 86632212
4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627033
4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12000705
4-[2H-tetrazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632252
4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001505
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87628456
4-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627116
4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627126
4-[[5-[3-[difluoro(phosphanyl)methyl]phenyl]-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 143366990

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile?
The IUPAC name of 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile (CID 87627584) is 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile.
What is the SMILES notation for 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile?
The canonical SMILES for 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile is N#Cc1cnc(CN(CC(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)o1.
What is the InChIKey of 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile?
The InChIKey is GRSVGRBMJLKUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6N4O/c16-14(17,18)8-25(7-13-24-6-11(5-23)26-13)10-2-1-9(4-22)12(3-10)15(19,20)21/h1-3,6H,7-8H2.
What are the key properties of 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile?
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile has a molecular weight of 374.24 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile is sourced from PubChem (CID 87627584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).