2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid

C16H12FNO3 — CID 115460804

IUPAC2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(OCc2ccccc2CC(=O)O)cc1F
InChIInChI=1S/C16H12FNO3/c17-15-8-14(6-5-12(15)9-18)21-10-13-4-2-1-3-11(13)7-16(19)20/h1-6,8H,7,10H2,(H,19,20)
InChIKeyLRJLIJZVCXZBIW-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.90
Rot. Bonds5

About 2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid

2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid (PubChem CID 115460804) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid
PubChem CID115460804
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(OCc2ccccc2CC(=O)O)cc1F
InChIInChI=1S/C16H12FNO3/c17-15-8-14(6-5-12(15)9-18)21-10-13-4-2-1-3-11(13)7-16(19)20/h1-6,8H,7,10H2,(H,19,20)
InChIKeyLRJLIJZVCXZBIW-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

4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701
2-amino-6-[(4-cyano-3-fluorophenoxy)methyl]benzoic acid
CID 104825540
2-fluoro-4-[(2-formylphenyl)methoxy]benzonitrile
CID 123347008
4-[(2,3-difluorophenyl)methoxy]-2-fluorobenzonitrile
CID 78952689
2-[2-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 115460814
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
CID 107113957
4-[(2,5-dimethylphenyl)methoxy]-2-fluorobenzonitrile
CID 78952741
2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 107720579
2-(4-cyano-3-fluorophenoxy)propanoic acid
CID 22610140
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid (CID 115460804) is 2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid is N#Cc1ccc(OCc2ccccc2CC(=O)O)cc1F.
What is the InChIKey of 2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid?
The InChIKey is LRJLIJZVCXZBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-15-8-14(6-5-12(15)9-18)21-10-13-4-2-1-3-11(13)7-16(19)20/h1-6,8H,7,10H2,(H,19,20).
What are the key properties of 2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid?
2-[2-[(4-cyano-3-fluorophenoxy)methyl]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-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 115460804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).