2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile

C16H12FN3O — CID 107936086

IUPAC2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile
SMILESCc1nc2cc(NCc3ccc(F)c(C#N)c3)ccc2o1
InChIInChI=1S/C16H12FN3O/c1-10-20-15-7-13(3-5-16(15)21-10)19-9-11-2-4-14(17)12(6-11)8-18/h2-7,19H,9H2,1H3
InChIKeyDAURUAYNSRJANC-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.76
Rot. Bonds3

About 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile

2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile (PubChem CID 107936086) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile
PubChem CID107936086
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile
SMILESCc1nc2cc(NCc3ccc(F)c(C#N)c3)ccc2o1
InChIInChI=1S/C16H12FN3O/c1-10-20-15-7-13(3-5-16(15)21-10)19-9-11-2-4-14(17)12(6-11)8-18/h2-7,19H,9H2,1H3
InChIKeyDAURUAYNSRJANC-UHFFFAOYSA-N
XLogP3.76
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-5-amine
CID 115212658
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-3-carbonitrile
CID 79553695
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43093225
2-fluoro-6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]phenol
CID 115951019
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 113253697
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile (CID 107936086) is 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile is Cc1nc2cc(NCc3ccc(F)c(C#N)c3)ccc2o1.
What is the InChIKey of 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile?
The InChIKey is DAURUAYNSRJANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-10-20-15-7-13(3-5-16(15)21-10)19-9-11-2-4-14(17)12(6-11)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile?
2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile has a molecular weight of 281.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 107936086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).