3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid

C15H12F2O3 — CID 171382796

IUPAC3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid
SMILESCc1cccc(-c2cc(OC(F)F)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H12F2O3/c1-9-3-2-4-10(5-9)11-6-12(14(18)19)8-13(7-11)20-15(16)17/h2-8,15H,1H3,(H,18,19)
InChIKeyJSOXVKSGAISDKW-UHFFFAOYSA-N
MW278.25 g/mol
LogP3.96
Rot. Bonds4

About 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid

3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid (PubChem CID 171382796) has the molecular formula C15H12F2O3 and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid
PubChem CID171382796
Molecular FormulaC15H12F2O3
Molecular Weight278.25 g/mol
Exact Mass278.08
IUPAC Name3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid
SMILESCc1cccc(-c2cc(OC(F)F)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H12F2O3/c1-9-3-2-4-10(5-9)11-6-12(14(18)19)8-13(7-11)20-15(16)17/h2-8,15H,1H3,(H,18,19)
InChIKeyJSOXVKSGAISDKW-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid
CID 171382807
3-[4-(difluoromethoxy)phenyl]benzoic acid
CID 71025160
3-(difluoromethoxy)-4-(3-methylphenyl)benzoic acid
CID 164888618
3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid
CID 171382835
3-(difluoromethoxy)-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 171382794
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-(2,6-difluorophenyl)-5-methoxybenzoic acid
CID 53225965
3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
3-(3-aminophenyl)-5-methoxybenzoic acid
CID 53224920
3-chloro-5-(3-methoxyphenyl)benzoic acid
CID 53225426
3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid
CID 171382868
6-methylazulene-2-carboxylic acid
CID 57055895

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid?
The IUPAC name of 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid (CID 171382796) is 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid is Cc1cccc(-c2cc(OC(F)F)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid?
The InChIKey is JSOXVKSGAISDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O3/c1-9-3-2-4-10(5-9)11-6-12(14(18)19)8-13(7-11)20-15(16)17/h2-8,15H,1H3,(H,18,19).
What are the key properties of 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid?
3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid has a molecular weight of 278.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid is sourced from PubChem (CID 171382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).