3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid

C12H8F2O4 — CID 43345521

IUPAC3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H8F2O4/c13-9-2-1-8(5-10(9)14)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyPZJDJVRAVCQVDA-UHFFFAOYSA-N
MW254.19 g/mol
LogP2.84
Rot. Bonds4

About 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid

3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid (PubChem CID 43345521) has the molecular formula C12H8F2O4 and a molecular weight of 254.19 g/mol. Its IUPAC name is 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid
PubChem CID43345521
Molecular FormulaC12H8F2O4
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Name3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H8F2O4/c13-9-2-1-8(5-10(9)14)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyPZJDJVRAVCQVDA-UHFFFAOYSA-N
XLogP2.84
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-propoxyphenoxy)methyl]furan-2-carboxylic acid
CID 43153146
3-[[4-(cyanomethyl)phenoxy]methyl]furan-2-carboxylic acid
CID 43244453
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701
3-[(3,4-difluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639331
3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid
CID 43235621
3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid
CID 114270890
2-[(3-chloro-4-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 43477550
3-[(3-fluorophenoxy)methyl]furan-2-carbohydrazide
CID 63577037
5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39358044
3-(ethoxymethyl)furan-2-carboxylic acid
CID 43153128
N-(2,4-difluorophenyl)-3-(phenoxymethyl)furan-2-carboxamide
CID 17493088
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid (CID 43345521) is 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid is O=C(O)c1occc1COc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is PZJDJVRAVCQVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O4/c13-9-2-1-8(5-10(9)14)18-6-7-3-4-17-11(7)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid?
3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43345521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).