3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline

C23H18Cl2FN3O2 — CID 89219533

IUPAC3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
SMILESCc1cccc(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1
InChIInChI=1S/C23H18Cl2FN3O2/c1-12-4-3-5-13(2)20(12)23-29-28-19(31-23)8-14-6-7-18(25)22(21(14)26)30-17-10-15(24)9-16(27)11-17/h3-7,9-11H,8,27H2,1-2H3
InChIKeyPJVNWHWLOYORNP-UHFFFAOYSA-N
MW458.32 g/mol
LogP6.76
Rot. Bonds5

About 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline

3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline (PubChem CID 89219533) has the molecular formula C23H18Cl2FN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
PubChem CID89219533
Molecular FormulaC23H18Cl2FN3O2
Molecular Weight458.32 g/mol
Exact Mass457.08
IUPAC Name3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
SMILESCc1cccc(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1
InChIInChI=1S/C23H18Cl2FN3O2/c1-12-4-3-5-13(2)20(12)23-29-28-19(31-23)8-14-6-7-18(25)22(21(14)26)30-17-10-15(24)9-16(27)11-17/h3-7,9-11H,8,27H2,1-2H3
InChIKeyPJVNWHWLOYORNP-UHFFFAOYSA-N
XLogP6.76
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline
CID 89219550
3-chloro-5-[6-chloro-3-[[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219004
3-chloro-5-[6-chloro-3-[[5-[3-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219559
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]aniline
CID 89219003
5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide
CID 89219724
3-[3-[[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153018
3-chloro-5-[6-chloro-3-[[5-[2-chloro-4-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline
CID 89219548
3-[5-[[3-(3-bromo-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
CID 71045156
CID 89219624
CID 89219624
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25151807
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25129004
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 69175214

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?
The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline (CID 89219533) is 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline.
What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?
The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline is Cc1cccc(C)c1-c1nnc(Cc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)o1.
What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?
The InChIKey is PJVNWHWLOYORNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O2/c1-12-4-3-5-13(2)20(12)23-29-28-19(31-23)8-14-6-7-18(25)22(21(14)26)30-17-10-15(24)9-16(27)11-17/h3-7,9-11H,8,27H2,1-2H3.
What are the key properties of 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline?
3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline has a molecular weight of 458.32 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-3-[[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]aniline is sourced from PubChem (CID 89219533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).