3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid

C15H11F3O3 — CID 155154133

IUPAC3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C(F)F)cc2F)c1
InChIInChI=1S/C15H11F3O3/c16-12-7-10(14(17)18)4-5-13(12)21-8-9-2-1-3-11(6-9)15(19)20/h1-7,14H,8H2,(H,19,20)
InChIKeyOSBDVNAMXHZFAP-UHFFFAOYSA-N
MW296.24 g/mol
LogP4.04
Rot. Bonds5

About 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid

3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid (PubChem CID 155154133) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid
PubChem CID155154133
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Name3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C(F)F)cc2F)c1
InChIInChI=1S/C15H11F3O3/c16-12-7-10(14(17)18)4-5-13(12)21-8-9-2-1-3-11(6-9)15(19)20/h1-7,14H,8H2,(H,19,20)
InChIKeyOSBDVNAMXHZFAP-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(3-methoxyphenyl)methoxy]benzoic acid
CID 28604689
3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 113435752
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
3-[(2-cyanophenoxy)methyl]benzoic acid
CID 24708246
(1R)-1-(3-fluoro-4-phenylmethoxyphenyl)-N-methylethanamine
CID 93009968
3-[(2-carbamoylphenoxy)methyl]benzoic acid
CID 24691110
(1R)-2-amino-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 68939021

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid (CID 155154133) is 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C(F)F)cc2F)c1.
What is the InChIKey of 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid?
The InChIKey is OSBDVNAMXHZFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3/c16-12-7-10(14(17)18)4-5-13(12)21-8-9-2-1-3-11(6-9)15(19)20/h1-7,14H,8H2,(H,19,20).
What are the key properties of 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid?
3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid has a molecular weight of 296.24 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 155154133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).