4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid

C15H9F2NO3 — CID 63077037

IUPAC4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid
SMILESN#CCc1ccc(Oc2c(F)cc(C(=O)O)cc2F)cc1
InChIInChI=1S/C15H9F2NO3/c16-12-7-10(15(19)20)8-13(17)14(12)21-11-3-1-9(2-4-11)5-6-18/h1-4,7-8H,5H2,(H,19,20)
InChIKeyHYMCCXIQANBHRT-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.52
Rot. Bonds4

About 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid

4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid (PubChem CID 63077037) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid
PubChem CID63077037
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid
SMILESN#CCc1ccc(Oc2c(F)cc(C(=O)O)cc2F)cc1
InChIInChI=1S/C15H9F2NO3/c16-12-7-10(15(19)20)8-13(17)14(12)21-11-3-1-9(2-4-11)5-6-18/h1-4,7-8H,5H2,(H,19,20)
InChIKeyHYMCCXIQANBHRT-UHFFFAOYSA-N
XLogP3.52
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid
CID 63460686
3,5-difluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 63183962
2-[4-(6-amino-2,3-difluorophenoxy)phenyl]acetonitrile
CID 62533029
3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 66818640
4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
CID 63076520
3,5-difluoro-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 79887700
3,5-difluoro-4-[4-(2-hydroxyethyl)phenoxy]benzonitrile
CID 107708789
4-[4-(cyanomethyl)phenoxy]-3-fluorobenzonitrile
CID 43657432
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
2-[4-fluoro-3-(4-fluorophenoxy)phenyl]acetonitrile
CID 54234925
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947
4-(4-fluorophenoxy)-3,5-dimethoxybenzoic acid
CID 170440928

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid (CID 63077037) is 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid is N#CCc1ccc(Oc2c(F)cc(C(=O)O)cc2F)cc1.
What is the InChIKey of 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid?
The InChIKey is HYMCCXIQANBHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO3/c16-12-7-10(15(19)20)8-13(17)14(12)21-11-3-1-9(2-4-11)5-6-18/h1-4,7-8H,5H2,(H,19,20).
What are the key properties of 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid?
4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid has a molecular weight of 289.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63077037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).