2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid

C16H12FNO3 — CID 107113957

IUPAC2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
SMILESN#Cc1cccc(COc2cccc(CC(=O)O)c2)c1F
InChIInChI=1S/C16H12FNO3/c17-16-12(9-18)4-2-5-13(16)10-21-14-6-1-3-11(7-14)8-15(19)20/h1-7H,8,10H2,(H,19,20)
InChIKeyRUPKNUYMUPXKIW-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.90
Rot. Bonds5

About 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid

2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid (PubChem CID 107113957) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
PubChem CID107113957
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
SMILESN#Cc1cccc(COc2cccc(CC(=O)O)c2)c1F
InChIInChI=1S/C16H12FNO3/c17-16-12(9-18)4-2-5-13(16)10-21-14-6-1-3-11(7-14)8-15(19)20/h1-7H,8,10H2,(H,19,20)
InChIKeyRUPKNUYMUPXKIW-UHFFFAOYSA-N
XLogP2.90
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 103912173
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460804
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140
3-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]acetic acid
CID 115460733
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid (CID 107113957) is 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid is N#Cc1cccc(COc2cccc(CC(=O)O)c2)c1F.
What is the InChIKey of 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid?
The InChIKey is RUPKNUYMUPXKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-16-12(9-18)4-2-5-13(16)10-21-14-6-1-3-11(7-14)8-15(19)20/h1-7H,8,10H2,(H,19,20).
What are the key properties of 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid?
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid has a molecular weight of 285.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid is sourced from PubChem (CID 107113957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).