N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C16H14FN3O — CID 81261798

IUPACN-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1cc(F)ccc1-c1noc(CNc2ccccc2)n1
InChIInChI=1S/C16H14FN3O/c1-11-9-12(17)7-8-14(11)16-19-15(21-20-16)10-18-13-5-3-2-4-6-13/h2-9,18H,10H2,1H3
InChIKeyQJLDOOZYGXDGOY-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.80
Rot. Bonds4

About N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 81261798) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID81261798
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC NameN-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1cc(F)ccc1-c1noc(CNc2ccccc2)n1
InChIInChI=1S/C16H14FN3O/c1-11-9-12(17)7-8-14(11)16-19-15(21-20-16)10-18-13-5-3-2-4-6-13/h2-9,18H,10H2,1H3
InChIKeyQJLDOOZYGXDGOY-UHFFFAOYSA-N
XLogP3.80
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60671278
N-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60929102
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 51202784
N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline
CID 62716290
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81273058
1-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 81282056
4-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 81273431
4-chloro-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62716945
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106526095
N-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 63065066
2-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813512
3-[5-(anilinomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103832480

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 81261798) is N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Cc1cc(F)ccc1-c1noc(CNc2ccccc2)n1.
What is the InChIKey of N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is QJLDOOZYGXDGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-11-9-12(17)7-8-14(11)16-19-15(21-20-16)10-18-13-5-3-2-4-6-13/h2-9,18H,10H2,1H3.
What are the key properties of N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 283.31 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 81261798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).