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

C16H13F2N3O — CID 86831668

IUPAC3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCN(Cc1nc(-c2ccccc2)no1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2N3O/c1-21(12-7-8-13(17)14(18)9-12)10-15-19-16(20-22-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyFPAQKAGLBVEFNY-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.65
Rot. Bonds4

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

3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 86831668) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID86831668
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCN(Cc1nc(-c2ccccc2)no1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2N3O/c1-21(12-7-8-13(17)14(18)9-12)10-15-19-16(20-22-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyFPAQKAGLBVEFNY-UHFFFAOYSA-N
XLogP3.65
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]naphthalen-2-amine
CID 8593214
N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-2-amine
CID 70757916
N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-amine
CID 66188094
N,3,4-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6462643
1-(3,4-dichlorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9251541
1-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 56860414
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-N-methylbenzamide
CID 8835748
3-(4-fluorophenyl)-1-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6462162
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 8924238
3-(4-fluorophenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 100548168
1-(1-benzofuran-2-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 42946170
1-(3,4-dimethoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 9058292

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 86831668) is 3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is CN(Cc1nc(-c2ccccc2)no1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is FPAQKAGLBVEFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O/c1-21(12-7-8-13(17)14(18)9-12)10-15-19-16(20-22-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 301.30 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 86831668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).