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

C16H12F3N3O2 — CID 78795629

IUPAC2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESFc1ccc(-c2nnc(CNc3ccccc3OC(F)F)o2)cc1
InChIInChI=1S/C16H12F3N3O2/c17-11-7-5-10(6-8-11)15-22-21-14(24-15)9-20-12-3-1-2-4-13(12)23-16(18)19/h1-8,16,20H,9H2
InChIKeyPGFOXIYVVSQYJX-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.09
Rot. Bonds6

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

2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 78795629) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID78795629
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESFc1ccc(-c2nnc(CNc3ccccc3OC(F)F)o2)cc1
InChIInChI=1S/C16H12F3N3O2/c17-11-7-5-10(6-8-11)15-22-21-14(24-15)9-20-12-3-1-2-4-13(12)23-16(18)19/h1-8,16,20H,9H2
InChIKeyPGFOXIYVVSQYJX-UHFFFAOYSA-N
XLogP4.09
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 78822546
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-propan-2-yloxyaniline
CID 110653012
2-fluoro-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651735
2,4-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870586
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline
CID 78793132
2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 78795327
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methoxybenzamide
CID 110319111
2-bromo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 60683451
N-[(3-chloro-5-fluorophenyl)methyl]-2-(difluoromethoxy)aniline
CID 114452172
N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 110651760
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652972
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenoxyacetamide
CID 110319129

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 78795629) is 2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is Fc1ccc(-c2nnc(CNc3ccccc3OC(F)F)o2)cc1.
What is the InChIKey of 2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is PGFOXIYVVSQYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-11-7-5-10(6-8-11)15-22-21-14(24-15)9-20-12-3-1-2-4-13(12)23-16(18)19/h1-8,16,20H,9H2.
What are the key properties of 2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 335.29 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 78795629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).