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

C16H13ClFN3O2 — CID 110653002

IUPAC3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)cc1
InChIInChI=1S/C16H13ClFN3O2/c1-22-12-5-2-10(3-6-12)16-21-20-15(23-16)9-19-11-4-7-14(18)13(17)8-11/h2-8,19H,9H2,1H3
InChIKeyLGCDMSZUTGZQCT-UHFFFAOYSA-N
MW333.75 g/mol
LogP4.15
Rot. Bonds5

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

3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110653002) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110653002
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Name3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)cc1
InChIInChI=1S/C16H13ClFN3O2/c1-22-12-5-2-10(3-6-12)16-21-20-15(23-16)9-19-11-4-7-14(18)13(17)8-11/h2-8,19H,9H2,1H3
InChIKeyLGCDMSZUTGZQCT-UHFFFAOYSA-N
XLogP4.15
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110653002) is 3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is COc1ccc(-c2nnc(CNc3ccc(F)c(Cl)c3)o2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is LGCDMSZUTGZQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-22-12-5-2-10(3-6-12)16-21-20-15(23-16)9-19-11-4-7-14(18)13(17)8-11/h2-8,19H,9H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 333.75 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110653002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).