3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid

C12H9BrF2N2O3 — CID 61317924

IUPAC3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nccn2C(F)F)c(Br)c1
InChIInChI=1S/C12H9BrF2N2O3/c13-8-5-7(11(18)19)1-2-9(8)20-6-10-16-3-4-17(10)12(14)15/h1-5,12H,6H2,(H,18,19)
InChIKeyDUKYZDDKZBKLHK-UHFFFAOYSA-N
MW347.12 g/mol
LogP3.32
Rot. Bonds5

About 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid

3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid (PubChem CID 61317924) has the molecular formula C12H9BrF2N2O3 and a molecular weight of 347.12 g/mol. Its IUPAC name is 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
PubChem CID61317924
Molecular FormulaC12H9BrF2N2O3
Molecular Weight347.12 g/mol
Exact Mass345.98
IUPAC Name3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nccn2C(F)F)c(Br)c1
InChIInChI=1S/C12H9BrF2N2O3/c13-8-5-7(11(18)19)1-2-9(8)20-6-10-16-3-4-17(10)12(14)15/h1-5,12H,6H2,(H,18,19)
InChIKeyDUKYZDDKZBKLHK-UHFFFAOYSA-N
XLogP3.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid
CID 43244336
1-[3-chloro-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanone
CID 91636213
N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine
CID 63046370
2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
CID 114320362
3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
CID 63050770
(1S)-1-[5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanol
CID 63364536
1-[5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanol
CID 62072724
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 79706770
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
3-bromo-4-[(2,3-difluorophenyl)methoxy]benzoic acid
CID 60711645
3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616213

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid (CID 61317924) is 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCc2nccn2C(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid?
The InChIKey is DUKYZDDKZBKLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O3/c13-8-5-7(11(18)19)1-2-9(8)20-6-10-16-3-4-17(10)12(14)15/h1-5,12H,6H2,(H,18,19).
What are the key properties of 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid?
3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid has a molecular weight of 347.12 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 61317924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).