4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid

C15H10FNO3 — CID 106698261

IUPAC4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
SMILESN#Cc1cccc(OCc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C15H10FNO3/c16-14-7-11(4-5-13(14)15(18)19)9-20-12-3-1-2-10(6-12)8-17/h1-7H,9H2,(H,18,19)
InChIKeyVNLGVVDHSAGLAN-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.97
Rot. Bonds4

About 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid

4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 106698261) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
PubChem CID106698261
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Name4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
SMILESN#Cc1cccc(OCc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C15H10FNO3/c16-14-7-11(4-5-13(14)15(18)19)9-20-12-3-1-2-10(6-12)8-17/h1-7H,9H2,(H,18,19)
InChIKeyVNLGVVDHSAGLAN-UHFFFAOYSA-N
XLogP2.97
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698455
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
5-[(3-cyanophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 112753406
4-[(3-bromophenyl)methoxy]-2-fluorobenzoic acid
CID 113437320
3-[[4-(pyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 51190549
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid (CID 106698261) is 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid is N#Cc1cccc(OCc2ccc(C(=O)O)c(F)c2)c1.
What is the InChIKey of 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is VNLGVVDHSAGLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c16-14-7-11(4-5-13(14)15(18)19)9-20-12-3-1-2-10(6-12)8-17/h1-7H,9H2,(H,18,19).
What are the key properties of 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid?
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid has a molecular weight of 271.25 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106698261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).