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

C16H13F2N3O — CID 110652105

IUPAC3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1ccccc1-c1nnc(CNc2ccc(F)c(F)c2)o1
InChIInChI=1S/C16H13F2N3O/c1-10-4-2-3-5-12(10)16-21-20-15(22-16)9-19-11-6-7-13(17)14(18)8-11/h2-8,19H,9H2,1H3
InChIKeyLIMHSVYMQZEGQW-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.94
Rot. Bonds4

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

3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110652105) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110652105
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1ccccc1-c1nnc(CNc2ccc(F)c(F)c2)o1
InChIInChI=1S/C16H13F2N3O/c1-10-4-2-3-5-12(10)16-21-20-15(22-16)9-19-11-6-7-13(17)14(18)8-11/h2-8,19H,9H2,1H3
InChIKeyLIMHSVYMQZEGQW-UHFFFAOYSA-N
XLogP3.94
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652104
4-N,4-N-diethyl-1-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzene-1,4-diamine
CID 110652066
3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652660
5-methyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,2-oxazol-3-amine
CID 110652106
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline
CID 75380564
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 99635672
4-chloro-3-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 62132332
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110652178
3-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652698
4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylaniline
CID 75380556
1-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]ethanone
CID 99633329
2,4-dimethoxy-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652051

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110652105) is 3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is Cc1ccccc1-c1nnc(CNc2ccc(F)c(F)c2)o1.
What is the InChIKey of 3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is LIMHSVYMQZEGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O/c1-10-4-2-3-5-12(10)16-21-20-15(22-16)9-19-11-6-7-13(17)14(18)8-11/h2-8,19H,9H2,1H3.
What are the key properties of 3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 301.30 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110652105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).