4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline

C17H16FN3O2 — CID 75380556

IUPAC4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)c(C)c3)o2)cc1
InChIInChI=1S/C17H16FN3O2/c1-11-9-13(5-8-15(11)18)19-10-16-20-21-17(23-16)12-3-6-14(22-2)7-4-12/h3-9,19H,10H2,1-2H3
InChIKeyDUFVXSCEKRLPHL-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.80
Rot. Bonds5

About 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline

4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline (PubChem CID 75380556) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline.

Molecular Properties

Compound Name4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline
PubChem CID75380556
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)c(C)c3)o2)cc1
InChIInChI=1S/C17H16FN3O2/c1-11-9-13(5-8-15(11)18)19-10-16-20-21-17(23-16)12-3-6-14(22-2)7-4-12/h3-9,19H,10H2,1-2H3
InChIKeyDUFVXSCEKRLPHL-UHFFFAOYSA-N
XLogP3.80
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651721
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-phenoxyaniline
CID 110653037
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dimethylaniline
CID 110652977
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652972
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 14567182
4-ethoxy-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 78792997
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridin-2-amine
CID 155812298
3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652105
N-(4-methoxyphenyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylamino]benzamide
CID 78793077
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethylaniline
CID 110653155
4-chloro-3-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 62132332

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline?
The IUPAC name of 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline (CID 75380556) is 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline.
What is the SMILES notation for 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline?
The canonical SMILES for 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline is COc1ccc(-c2nnc(CNc3ccc(F)c(C)c3)o2)cc1.
What is the InChIKey of 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline?
The InChIKey is DUFVXSCEKRLPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-11-9-13(5-8-15(11)18)19-10-16-20-21-17(23-16)12-3-6-14(22-2)7-4-12/h3-9,19H,10H2,1-2H3.
What are the key properties of 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline?
4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline has a molecular weight of 313.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline is sourced from PubChem (CID 75380556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).