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

C13H12FN3O — CID 103275490

IUPAC3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
SMILESCc1cnc(CNCc2ccc(C#N)cc2F)o1
InChIInChI=1S/C13H12FN3O/c1-9-6-17-13(18-9)8-16-7-11-3-2-10(5-15)4-12(11)14/h2-4,6,16H,7-8H2,1H3
InChIKeyMKZOJZKHWMNGFU-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.28
Rot. Bonds4

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

3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile (PubChem CID 103275490) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
PubChem CID103275490
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
SMILESCc1cnc(CNCc2ccc(C#N)cc2F)o1
InChIInChI=1S/C13H12FN3O/c1-9-6-17-13(18-9)8-16-7-11-3-2-10(5-15)4-12(11)14/h2-4,6,16H,7-8H2,1H3
InChIKeyMKZOJZKHWMNGFU-UHFFFAOYSA-N
XLogP2.28
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzonitrile
CID 61281030
4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 106372344
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 106371451
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
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4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
2-[(4-cyano-2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543250
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 65418398
4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile
CID 106372512
3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 113278201

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile (CID 103275490) is 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile is Cc1cnc(CNCc2ccc(C#N)cc2F)o1.
What is the InChIKey of 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The InChIKey is MKZOJZKHWMNGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-9-6-17-13(18-9)8-16-7-11-3-2-10(5-15)4-12(11)14/h2-4,6,16H,7-8H2,1H3.
What are the key properties of 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile has a molecular weight of 245.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 103275490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).