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

C21H15ClFN3O — CID 20944456

IUPAC4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESFc1ccccc1C(Nc1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H15ClFN3O/c22-15-10-12-16(13-11-15)24-19(17-8-4-5-9-18(17)23)21-26-25-20(27-21)14-6-2-1-3-7-14/h1-13,19,24H
InChIKeyKJLWKQZQZIVEEI-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.73
Rot. Bonds5

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

4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 20944456) has the molecular formula C21H15ClFN3O and a molecular weight of 379.82 g/mol. Its IUPAC name is 4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID20944456
Molecular FormulaC21H15ClFN3O
Molecular Weight379.82 g/mol
Exact Mass379.09
IUPAC Name4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESFc1ccccc1C(Nc1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H15ClFN3O/c22-15-10-12-16(13-11-15)24-19(17-8-4-5-9-18(17)23)21-26-25-20(27-21)14-6-2-1-3-7-14/h1-13,19,24H
InChIKeyKJLWKQZQZIVEEI-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

4-fluoro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700688
3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944491
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 22432808
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621
4-chloro-N-[(R)-(4-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 41142900
3-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 20960250
4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline
CID 92656892
N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-propan-2-ylaniline
CID 20944407
(1R)-1-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 92707818

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 20944456) is 4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Fc1ccccc1C(Nc1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is KJLWKQZQZIVEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O/c22-15-10-12-16(13-11-15)24-19(17-8-4-5-9-18(17)23)21-26-25-20(27-21)14-6-2-1-3-7-14/h1-13,19,24H.
What are the key properties of 4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
4-chloro-N-[(2-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 4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 20944456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).