2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole

C17H10BrClF2N2O — CID 142316123

IUPAC2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3ccc(Br)c(F)c3)o2)c(Cl)c1
InChIInChI=1S/C17H10BrClF2N2O/c18-13-5-1-10(7-15(13)21)8-17-23-22-16(24-17)6-3-11-2-4-12(20)9-14(11)19/h1-7,9H,8H2/b6-3+
InChIKeyINASDBIRYXCKFA-ZZXKWVIFSA-N
MW411.63 g/mol
LogP5.52
Rot. Bonds4

About 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole

2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole (PubChem CID 142316123) has the molecular formula C17H10BrClF2N2O and a molecular weight of 411.63 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
PubChem CID142316123
Molecular FormulaC17H10BrClF2N2O
Molecular Weight411.63 g/mol
Exact Mass409.96
IUPAC Name2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
SMILESFc1ccc(/C=C/c2nnc(Cc3ccc(Br)c(F)c3)o2)c(Cl)c1
InChIInChI=1S/C17H10BrClF2N2O/c18-13-5-1-10(7-15(13)21)8-17-23-22-16(24-17)6-3-11-2-4-12(20)9-14(11)19/h1-7,9H,8H2/b6-3+
InChIKeyINASDBIRYXCKFA-ZZXKWVIFSA-N
XLogP5.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-bromo-3-pyridinyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
CID 146324640
2-[2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole
CID 142315972
2-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 142316119
2-[(2-bromophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole
CID 146324580
2-[(E)-2-(2-bromo-4,6-difluorophenyl)ethenyl]-5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole
CID 146324566
2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-piperidin-1-ylphenyl)ethenyl]-1,3,4-oxadiazole
CID 142315785
2-[(3-bromophenyl)methyl]-5-[(E)-2-(4-fluoro-2-thiophen-3-ylphenyl)ethenyl]-1,3,4-oxadiazole
CID 142316176
2-[(3-bromophenyl)methyl]-5-[(E)-2-(3,5-difluoro-2-pyridinyl)ethenyl]-1,3,4-oxadiazole
CID 146324608
2-[(4-bromo-3-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 171373732
acetylene;2-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
CID 142315985
2-[(4-bromophenyl)methyl]-5-[2-(2-methoxyphenyl)ethenyl]-1,3,4-oxadiazole
CID 142316002
3-(2-chloro-4-fluorophenyl)-N-methylprop-2-en-1-amine
CID 169473168

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole (CID 142316123) is 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole is Fc1ccc(/C=C/c2nnc(Cc3ccc(Br)c(F)c3)o2)c(Cl)c1.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is INASDBIRYXCKFA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H10BrClF2N2O/c18-13-5-1-10(7-15(13)21)8-17-23-22-16(24-17)6-3-11-2-4-12(20)9-14(11)19/h1-7,9H,8H2/b6-3+.
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole?
2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 411.63 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methyl]-5-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 142316123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).