2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid

C11H5BrF3NO3 — CID 107953427

IUPAC2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(-c2cccc(Br)c2F)nc1C(F)F
InChIInChI=1S/C11H5BrF3NO3/c12-5-3-1-2-4(6(5)13)10-16-7(9(14)15)8(19-10)11(17)18/h1-3,9H,(H,17,18)
InChIKeyCBPQUVQHUSFSIL-UHFFFAOYSA-N
MW336.06 g/mol
LogP3.88
Rot. Bonds3

About 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid

2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 107953427) has the molecular formula C11H5BrF3NO3 and a molecular weight of 336.06 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID107953427
Molecular FormulaC11H5BrF3NO3
Molecular Weight336.06 g/mol
Exact Mass334.94
IUPAC Name2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(-c2cccc(Br)c2F)nc1C(F)F
InChIInChI=1S/C11H5BrF3NO3/c12-5-3-1-2-4(6(5)13)10-16-7(9(14)15)8(19-10)11(17)18/h1-3,9H,(H,17,18)
InChIKeyCBPQUVQHUSFSIL-UHFFFAOYSA-N
XLogP3.88
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.06
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198901
4-(difluoromethyl)-2-(2-methyl-3-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198835
ethyl 2-(3-bromo-2-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199140
2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896
2-(4-tert-butylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198975
2-(2,3-difluorophenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103199410
4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198972
4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198841
4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198970
4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198823
2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114372947
2-(2-chloro-3-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373711

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 107953427) is 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(-c2cccc(Br)c2F)nc1C(F)F.
What is the InChIKey of 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is CBPQUVQHUSFSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO3/c12-5-3-1-2-4(6(5)13)10-16-7(9(14)15)8(19-10)11(17)18/h1-3,9H,(H,17,18).
What are the key properties of 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 336.06 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 107953427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).