N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline

C16H13ClFN3O — CID 166314299

IUPACN-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1noc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C16H13ClFN3O/c1-10-5-2-3-8-13(10)19-9-14-20-16(22-21-14)15-11(17)6-4-7-12(15)18/h2-8,19H,9H2,1H3
InChIKeyLRVLSICVFVRFAT-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.45
Rot. Bonds4

About N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline

N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline (PubChem CID 166314299) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline
PubChem CID166314299
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC NameN-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1noc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C16H13ClFN3O/c1-10-5-2-3-8-13(10)19-9-14-20-16(22-21-14)15-11(17)6-4-7-12(15)18/h2-8,19H,9H2,1H3
InChIKeyLRVLSICVFVRFAT-UHFFFAOYSA-N
XLogP4.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline?
The IUPAC name of N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline (CID 166314299) is N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline.
What is the SMILES notation for N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline?
The canonical SMILES for N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline is Cc1ccccc1NCc1noc(-c2c(F)cccc2Cl)n1.
What is the InChIKey of N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline?
The InChIKey is LRVLSICVFVRFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c1-10-5-2-3-8-13(10)19-9-14-20-16(22-21-14)15-11(17)6-4-7-12(15)18/h2-8,19H,9H2,1H3.
What are the key properties of N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline?
N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline has a molecular weight of 317.75 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylaniline is sourced from PubChem (CID 166314299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).