2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

C12H8BrFN2O3 — CID 107923682

IUPAC2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C12H8BrFN2O3/c13-9-2-1-5(14)3-8(9)10-15-11(19-16-10)6-4-7(6)12(17)18/h1-3,6-7H,4H2,(H,17,18)
InChIKeyRPMXNOBDEFOSCY-UHFFFAOYSA-N
MW327.11 g/mol
LogP2.83
Rot. Bonds3

About 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 107923682) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID107923682
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C12H8BrFN2O3/c13-9-2-1-5(14)3-8(9)10-15-11(19-16-10)6-4-7(6)12(17)18/h1-3,6-7H,4H2,(H,17,18)
InChIKeyRPMXNOBDEFOSCY-UHFFFAOYSA-N
XLogP2.83
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
CID 107923431
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 107924535
2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 106789780
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 54918234
3-(2-bromo-5-fluorophenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 107923521
3-(2-bromo-5-fluorophenyl)-5-(4-ethylpiperidin-2-yl)-1,2,4-oxadiazole
CID 107923388
5-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107923480
2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylcyclopentane-1-carboxylic acid
CID 114392714
2-(2-bromo-5-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxylic acid
CID 107923864
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 107923647
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 63948617
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 60791718

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 107923682) is 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1nc(-c2cc(F)ccc2Br)no1.
What is the InChIKey of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is RPMXNOBDEFOSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c13-9-2-1-5(14)3-8(9)10-15-11(19-16-10)6-4-7(6)12(17)18/h1-3,6-7H,4H2,(H,17,18).
What are the key properties of 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 327.11 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107923682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).