2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C13H8BrClF2N2O3 — CID 156537693

IUPAC2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(C(F)(F)c2ccc(Br)c(Cl)c2)no1)C(=O)O
InChIInChI=1S/C13H8BrClF2N2O3/c1-6(11(20)21)4-10-18-12(19-22-10)13(16,17)7-2-3-8(14)9(15)5-7/h2-3,5H,1,4H2,(H,20,21)
InChIKeyFJCJRBOYJZGTDV-UHFFFAOYSA-N
MW393.57 g/mol
LogP3.81
Rot. Bonds5

About 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537693) has the molecular formula C13H8BrClF2N2O3 and a molecular weight of 393.57 g/mol. Its IUPAC name is 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537693
Molecular FormulaC13H8BrClF2N2O3
Molecular Weight393.57 g/mol
Exact Mass391.94
IUPAC Name2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(C(F)(F)c2ccc(Br)c(Cl)c2)no1)C(=O)O
InChIInChI=1S/C13H8BrClF2N2O3/c1-6(11(20)21)4-10-18-12(19-22-10)13(16,17)7-2-3-8(14)9(15)5-7/h2-3,5H,1,4H2,(H,20,21)
InChIKeyFJCJRBOYJZGTDV-UHFFFAOYSA-N
XLogP3.81
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537693) is 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(C(F)(F)c2ccc(Br)c(Cl)c2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is FJCJRBOYJZGTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF2N2O3/c1-6(11(20)21)4-10-18-12(19-22-10)13(16,17)7-2-3-8(14)9(15)5-7/h2-3,5H,1,4H2,(H,20,21).
What are the key properties of 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 393.57 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromo-3-chlorophenyl)-difluoromethyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).