7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile

C17H14FN3O — CID 68584728

IUPAC7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCNCc1nc2c(C#N)c(C)c(-c3ccccc3)c(F)c2o1
InChIInChI=1S/C17H14FN3O/c1-10-12(8-19)16-17(22-13(21-16)9-20-2)15(18)14(10)11-6-4-3-5-7-11/h3-7,20H,9H2,1-2H3
InChIKeyCCIFYNAVCKILNK-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.53
Rot. Bonds3

About 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile

7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584728) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile
PubChem CID68584728
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile
SMILESCNCc1nc2c(C#N)c(C)c(-c3ccccc3)c(F)c2o1
InChIInChI=1S/C17H14FN3O/c1-10-12(8-19)16-17(22-13(21-16)9-20-2)15(18)14(10)11-6-4-3-5-7-11/h3-7,20H,9H2,1-2H3
InChIKeyCCIFYNAVCKILNK-UHFFFAOYSA-N
XLogP3.53
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile (CID 68584728) is 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile is CNCc1nc2c(C#N)c(C)c(-c3ccccc3)c(F)c2o1.
What is the InChIKey of 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is CCIFYNAVCKILNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-10-12(8-19)16-17(22-13(21-16)9-20-2)15(18)14(10)11-6-4-3-5-7-11/h3-7,20H,9H2,1-2H3.
What are the key properties of 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile?
7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 295.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).