2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile

C16H10F3N3O — CID 142503939

IUPAC2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile
SMILESCc1nc2c(Nc3ccc(C(F)(F)F)cc3)ccc(C#N)c2o1
InChIInChI=1S/C16H10F3N3O/c1-9-21-14-13(7-2-10(8-20)15(14)23-9)22-12-5-3-11(4-6-12)16(17,18)19/h2-7,22H,1H3
InChIKeyWKXZEWCVGZIXBW-UHFFFAOYSA-N
MW317.27 g/mol
LogP4.77
Rot. Bonds2

About 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile

2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile (PubChem CID 142503939) has the molecular formula C16H10F3N3O and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile
PubChem CID142503939
Molecular FormulaC16H10F3N3O
Molecular Weight317.27 g/mol
Exact Mass317.08
IUPAC Name2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile
SMILESCc1nc2c(Nc3ccc(C(F)(F)F)cc3)ccc(C#N)c2o1
InChIInChI=1S/C16H10F3N3O/c1-9-21-14-13(7-2-10(8-20)15(14)23-9)22-12-5-3-11(4-6-12)16(17,18)19/h2-7,22H,1H3
InChIKeyWKXZEWCVGZIXBW-UHFFFAOYSA-N
XLogP4.77
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(aminomethyl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-amine
CID 142503957
2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-benzoxazole-7-carbonitrile
CID 142503903
4-fluoro-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 135372419
4-methoxy-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 81296556
6-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]pyridine-3-carbonitrile
CID 66476214
6-methyl-N-[4-(trifluoromethyl)phenyl]pyridin-3-amine
CID 129133333
2-[2-fluoro-5-(trifluoromethyl)anilino]-6-methylpyridine-3-carbonitrile
CID 63037715
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
ethane;4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 144664157
2-N,4-N,6-N-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 154659659
2-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
5,6-dimethyl-3-[4-(trifluoromethyl)anilino]pyridazine-4-carbonitrile
CID 61096636

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile (CID 142503939) is 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile is Cc1nc2c(Nc3ccc(C(F)(F)F)cc3)ccc(C#N)c2o1.
What is the InChIKey of 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is WKXZEWCVGZIXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O/c1-9-21-14-13(7-2-10(8-20)15(14)23-9)22-12-5-3-11(4-6-12)16(17,18)19/h2-7,22H,1H3.
What are the key properties of 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile?
2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 317.27 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(trifluoromethyl)anilino]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 142503939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).