N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline

C22H17ClFN3O — CID 15990129

IUPACN-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)ccc1NCc1ccccc1-c1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C22H17ClFN3O/c1-14-12-16(24)10-11-20(14)25-13-15-6-2-3-7-17(15)21-26-27-22(28-21)18-8-4-5-9-19(18)23/h2-12,25H,13H2,1H3
InChIKeyRTOUOQMHMVTWHR-UHFFFAOYSA-N
MW393.85 g/mol
LogP6.12
Rot. Bonds5

About N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline

N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline (PubChem CID 15990129) has the molecular formula C22H17ClFN3O and a molecular weight of 393.85 g/mol. Its IUPAC name is N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline
PubChem CID15990129
Molecular FormulaC22H17ClFN3O
Molecular Weight393.85 g/mol
Exact Mass393.10
IUPAC NameN-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)ccc1NCc1ccccc1-c1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C22H17ClFN3O/c1-14-12-16(24)10-11-20(14)25-13-15-6-2-3-7-17(15)21-26-27-22(28-21)18-8-4-5-9-19(18)23/h2-12,25H,13H2,1H3
InChIKeyRTOUOQMHMVTWHR-UHFFFAOYSA-N
XLogP6.12
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.85
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline?
The IUPAC name of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline (CID 15990129) is N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline?
The canonical SMILES for N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline is Cc1cc(F)ccc1NCc1ccccc1-c1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline?
The InChIKey is RTOUOQMHMVTWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O/c1-14-12-16(24)10-11-20(14)25-13-15-6-2-3-7-17(15)21-26-27-22(28-21)18-8-4-5-9-19(18)23/h2-12,25H,13H2,1H3.
What are the key properties of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline?
N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline has a molecular weight of 393.85 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoro-2-methylaniline is sourced from PubChem (CID 15990129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).