3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid

C16H14F2O3 — CID 63460686

IUPAC3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1ccc(Oc2c(F)cc(C(=O)O)cc2F)cc1
InChIInChI=1S/C16H14F2O3/c1-9(2)10-3-5-12(6-4-10)21-15-13(17)7-11(16(19)20)8-14(15)18/h3-9H,1-2H3,(H,19,20)
InChIKeyNKBCQBIESHMEBG-UHFFFAOYSA-N
MW292.28 g/mol
LogP4.58
Rot. Bonds4

About 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid

3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid (PubChem CID 63460686) has the molecular formula C16H14F2O3 and a molecular weight of 292.28 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid
PubChem CID63460686
Molecular FormulaC16H14F2O3
Molecular Weight292.28 g/mol
Exact Mass292.09
IUPAC Name3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1ccc(Oc2c(F)cc(C(=O)O)cc2F)cc1
InChIInChI=1S/C16H14F2O3/c1-9(2)10-3-5-12(6-4-10)21-15-13(17)7-11(16(19)20)8-14(15)18/h3-9H,1-2H3,(H,19,20)
InChIKeyNKBCQBIESHMEBG-UHFFFAOYSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid
CID 63077037
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947
3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid
CID 160556906
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
CID 63530478
5-fluoro-6-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 146305979
4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
CID 63076520
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
1-[4-(4-propan-2-ylphenoxy)phenyl]ethanone
CID 28524219
1-[5-fluoro-6-(4-propan-2-ylphenoxy)-3-pyridinyl]propan-1-one
CID 158615225
5-amino-6-(4-propan-2-ylphenoxy)pyridine-3-carboxylic acid
CID 81438860

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid (CID 63460686) is 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid is CC(C)c1ccc(Oc2c(F)cc(C(=O)O)cc2F)cc1.
What is the InChIKey of 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid?
The InChIKey is NKBCQBIESHMEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O3/c1-9(2)10-3-5-12(6-4-10)21-15-13(17)7-11(16(19)20)8-14(15)18/h3-9H,1-2H3,(H,19,20).
What are the key properties of 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid?
3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid has a molecular weight of 292.28 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid is sourced from PubChem (CID 63460686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).