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

C16H13ClFN3O2 — CID 110652660

IUPAC3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccccc1-c1nnc(CNc2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C16H13ClFN3O2/c1-22-14-5-3-2-4-11(14)16-21-20-15(23-16)9-19-10-6-7-13(18)12(17)8-10/h2-8,19H,9H2,1H3
InChIKeyJJKUKQGIXCKTFI-UHFFFAOYSA-N
MW333.75 g/mol
LogP4.15
Rot. Bonds5

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

3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110652660) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110652660
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Name3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccccc1-c1nnc(CNc2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C16H13ClFN3O2/c1-22-14-5-3-2-4-11(14)16-21-20-15(23-16)9-19-10-6-7-13(18)12(17)8-10/h2-8,19H,9H2,1H3
InChIKeyJJKUKQGIXCKTFI-UHFFFAOYSA-N
XLogP4.15
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652698
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline
CID 110652632
4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
CID 110652725
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110652178
3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652105
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4,6-trimethylaniline
CID 110652646
2-chloro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 110319996
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline
CID 75380564
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-piperidin-1-ylaniline
CID 110652691
2-methoxy-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methylaniline
CID 110652671
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652635
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110652660) is 3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is COc1ccccc1-c1nnc(CNc2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is JJKUKQGIXCKTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-22-14-5-3-2-4-11(14)16-21-20-15(23-16)9-19-10-6-7-13(18)12(17)8-10/h2-8,19H,9H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 333.75 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110652660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).