5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid

C13H11ClFNO3 — CID 103236677

IUPAC5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNc2ccc(F)cc2Cl)oc1C(=O)O
InChIInChI=1S/C13H11ClFNO3/c1-7-4-9(19-12(7)13(17)18)6-16-11-3-2-8(15)5-10(11)14/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyARLPLDDERMDPNE-UHFFFAOYSA-N
MW283.69 g/mol
LogP3.69
Rot. Bonds4

About 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid

5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103236677) has the molecular formula C13H11ClFNO3 and a molecular weight of 283.69 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103236677
Molecular FormulaC13H11ClFNO3
Molecular Weight283.69 g/mol
Exact Mass283.04
IUPAC Name5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNc2ccc(F)cc2Cl)oc1C(=O)O
InChIInChI=1S/C13H11ClFNO3/c1-7-4-9(19-12(7)13(17)18)6-16-11-3-2-8(15)5-10(11)14/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyARLPLDDERMDPNE-UHFFFAOYSA-N
XLogP3.69
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-5-[(2,3,4-trifluoroanilino)methyl]furan-2-carboxylic acid
CID 103232788
5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 107791313
5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231536
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
methyl 5-[(2-chloro-4-fluoroanilino)methyl]furan-3-carboxylate
CID 104608171
5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103260191
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103233967
3-methyl-5-[[(1-methylpyrazol-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103256805
3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 103252064

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid (CID 103236677) is 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CNc2ccc(F)cc2Cl)oc1C(=O)O.
What is the InChIKey of 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is ARLPLDDERMDPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO3/c1-7-4-9(19-12(7)13(17)18)6-16-11-3-2-8(15)5-10(11)14/h2-5,16H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 283.69 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103236677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).