2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid

C12H9ClF2N2O3 — CID 114320362

IUPAC2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1c(Cl)cccc1OCc1nccn1C(F)F
InChIInChI=1S/C12H9ClF2N2O3/c13-7-2-1-3-8(10(7)11(18)19)20-6-9-16-4-5-17(9)12(14)15/h1-5,12H,6H2,(H,18,19)
InChIKeyXWBCQIGXQLJQSH-UHFFFAOYSA-N
MW302.66 g/mol
LogP3.21
Rot. Bonds5

About 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid

2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid (PubChem CID 114320362) has the molecular formula C12H9ClF2N2O3 and a molecular weight of 302.66 g/mol. Its IUPAC name is 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
PubChem CID114320362
Molecular FormulaC12H9ClF2N2O3
Molecular Weight302.66 g/mol
Exact Mass302.03
IUPAC Name2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1c(Cl)cccc1OCc1nccn1C(F)F
InChIInChI=1S/C12H9ClF2N2O3/c13-7-2-1-3-8(10(7)11(18)19)20-6-9-16-4-5-17(9)12(14)15/h1-5,12H,6H2,(H,18,19)
InChIKeyXWBCQIGXQLJQSH-UHFFFAOYSA-N
XLogP3.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.66
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
CID 61317924
1-[3-chloro-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanone
CID 91636213
4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-methoxybenzoic acid
CID 43244336
2-chloro-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 113276840
2-chloro-6-[(3-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 102856041
2-chloro-6-[(3-chloro-4-pyridinyl)methoxy]benzoic acid
CID 113276788
2-chloro-6-[(2-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 115982957
3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 24562153
1-[5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanol
CID 62072724
(1S)-1-[5-chloro-2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanol
CID 63364536
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
2-chloro-6-[(2,5-difluorophenyl)methoxy]benzoic acid
CID 78975229

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid (CID 114320362) is 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid is O=C(O)c1c(Cl)cccc1OCc1nccn1C(F)F.
What is the InChIKey of 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid?
The InChIKey is XWBCQIGXQLJQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O3/c13-7-2-1-3-8(10(7)11(18)19)20-6-9-16-4-5-17(9)12(14)15/h1-5,12H,6H2,(H,18,19).
What are the key properties of 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid?
2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid has a molecular weight of 302.66 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 114320362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).