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

C21H15ClFN3O — CID 22433067

IUPAC3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESFc1ccc(C(Nc2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H15ClFN3O/c22-16-7-4-8-18(13-16)24-19(14-9-11-17(23)12-10-14)21-26-25-20(27-21)15-5-2-1-3-6-15/h1-13,19,24H
InChIKeyVCGVFAOLIKMALI-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.73
Rot. Bonds5

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

3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 22433067) has the molecular formula C21H15ClFN3O and a molecular weight of 379.82 g/mol. Its IUPAC name is 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID22433067
Molecular FormulaC21H15ClFN3O
Molecular Weight379.82 g/mol
Exact Mass379.09
IUPAC Name3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESFc1ccc(C(Nc2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H15ClFN3O/c22-16-7-4-8-18(13-16)24-19(14-9-11-17(23)12-10-14)21-26-25-20(27-21)15-5-2-1-3-6-15/h1-13,19,24H
InChIKeyVCGVFAOLIKMALI-UHFFFAOYSA-N
XLogP5.73
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
N-[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dimethylaniline
CID 92700673
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 22432808
4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 41142900
3-chloro-N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
CID 22432841
N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 92693156
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxyaniline
CID 22432817

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 22433067) is 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Fc1ccc(C(Nc2cccc(Cl)c2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is VCGVFAOLIKMALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O/c22-16-7-4-8-18(13-16)24-19(14-9-11-17(23)12-10-14)21-26-25-20(27-21)15-5-2-1-3-6-15/h1-13,19,24H.
What are the key properties of 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 379.82 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 22433067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).