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

C21H14F3N3O — CID 20944491

IUPAC3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESFc1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)cc1F
InChIInChI=1S/C21H14F3N3O/c22-16-9-5-4-8-15(16)19(25-14-10-11-17(23)18(24)12-14)21-27-26-20(28-21)13-6-2-1-3-7-13/h1-12,19,25H
InChIKeyOMZQTYKBQGQPOF-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.36
Rot. Bonds5

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

3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 20944491) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID20944491
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESFc1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)cc1F
InChIInChI=1S/C21H14F3N3O/c22-16-9-5-4-8-15(16)19(25-14-10-11-17(23)18(24)12-14)21-27-26-20(28-21)13-6-2-1-3-7-13/h1-12,19,25H
InChIKeyOMZQTYKBQGQPOF-UHFFFAOYSA-N
XLogP5.36
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944456
4-fluoro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700688
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
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline
CID 92656892
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
(1R)-1-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 92707818
2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 46339183
3-chloro-N-[(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylaniline
CID 22432969
3-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 20960250
4-chloro-N-[(R)-(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700621

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 20944491) is 3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Fc1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)cc1F.
What is the InChIKey of 3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is OMZQTYKBQGQPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c22-16-9-5-4-8-15(16)19(25-14-10-11-17(23)18(24)12-14)21-27-26-20(28-21)13-6-2-1-3-7-13/h1-12,19,25H.
What are the key properties of 3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 381.36 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 20944491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).