5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid

C12H8ClFO4 — CID 106946463

IUPAC5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(O)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C12H8ClFO4/c13-6-1-2-7(8(14)5-6)11(15)9-3-4-10(18-9)12(16)17/h1-5,11,15H,(H,16,17)
InChIKeyFIMULLSZHJGJQL-UHFFFAOYSA-N
MW270.64 g/mol
LogP2.85
Rot. Bonds3

About 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid

5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid (PubChem CID 106946463) has the molecular formula C12H8ClFO4 and a molecular weight of 270.64 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid
PubChem CID106946463
Molecular FormulaC12H8ClFO4
Molecular Weight270.64 g/mol
Exact Mass270.01
IUPAC Name5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(O)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C12H8ClFO4/c13-6-1-2-7(8(14)5-6)11(15)9-3-4-10(18-9)12(16)17/h1-5,11,15H,(H,16,17)
InChIKeyFIMULLSZHJGJQL-UHFFFAOYSA-N
XLogP2.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-chloro-2-methoxyphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947326
5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid
CID 21387563
5-[(5-chlorofuran-2-yl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947249
bis((2R)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid);bis((2S)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid)
CID 139124387
5-[(3-chloro-4-methylphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106946508
5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 78979671
5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 22685286
5-[hydroxy(naphthalen-1-yl)methyl]furan-2-carboxylic acid
CID 91995996
5-(2-carboxy-1,2-dihydroxyethyl)furan-2-carboxylic acid
CID 170823605
(2-chloro-5-fluorophenyl)-(4-chloro-2-fluorophenyl)methanol
CID 105394068
5-[(2-tert-butylphenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106947428
1-(4-chloro-2-fluorophenyl)-2-(4-methylphenyl)ethanol
CID 63016785

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid (CID 106946463) is 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(O)c2ccc(Cl)cc2F)o1.
What is the InChIKey of 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid?
The InChIKey is FIMULLSZHJGJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFO4/c13-6-1-2-7(8(14)5-6)11(15)9-3-4-10(18-9)12(16)17/h1-5,11,15H,(H,16,17).
What are the key properties of 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid?
5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid has a molecular weight of 270.64 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106946463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).