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

C15H10FNO3 — CID 107451983

IUPAC3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
SMILESN#Cc1cccc(OCc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C15H10FNO3/c16-14-5-4-11(15(18)19)7-12(14)9-20-13-3-1-2-10(6-13)8-17/h1-7H,9H2,(H,18,19)
InChIKeyXDCYUHOFVNIZMH-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.97
Rot. Bonds4

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

3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid (PubChem CID 107451983) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
PubChem CID107451983
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Name3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
SMILESN#Cc1cccc(OCc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C15H10FNO3/c16-14-5-4-11(15(18)19)7-12(14)9-20-13-3-1-2-10(6-13)8-17/h1-7H,9H2,(H,18,19)
InChIKeyXDCYUHOFVNIZMH-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

4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
CID 107690131
3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid
CID 63075215
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 63073644
4-fluoro-3-(pyridin-3-yloxymethyl)benzoic acid
CID 63074970
3-[(2,3-difluorophenyl)methoxy]benzonitrile
CID 43231297
3-[(3-cyano-N-methylanilino)methyl]-4-fluorobenzoic acid
CID 107452261
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
3-[(5-acetyl-2-methoxyphenyl)methoxy]benzonitrile
CID 4808187
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
CID 63530478
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid (CID 107451983) is 3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid is N#Cc1cccc(OCc2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid?
The InChIKey is XDCYUHOFVNIZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c16-14-5-4-11(15(18)19)7-12(14)9-20-13-3-1-2-10(6-13)8-17/h1-7H,9H2,(H,18,19).
What are the key properties of 3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid?
3-[(3-cyanophenoxy)methyl]-4-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 3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107451983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).