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

C13H11ClFNO3 — CID 103237912

IUPAC5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cc(Cl)ccc2F)cc1C(=O)O
InChIInChI=1S/C13H11ClFNO3/c1-7-10(13(17)18)5-9(19-7)6-16-12-4-8(14)2-3-11(12)15/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyQFCQLCJYQWTOEI-UHFFFAOYSA-N
MW283.69 g/mol
LogP3.69
Rot. Bonds4

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

5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103237912) has the molecular formula C13H11ClFNO3 and a molecular weight of 283.69 g/mol. Its IUPAC name is 5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103237912
Molecular FormulaC13H11ClFNO3
Molecular Weight283.69 g/mol
Exact Mass283.04
IUPAC Name5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cc(Cl)ccc2F)cc1C(=O)O
InChIInChI=1S/C13H11ClFNO3/c1-7-10(13(17)18)5-9(19-7)6-16-12-4-8(14)2-3-11(12)15/h2-5,16H,6H2,1H3,(H,17,18)
InChIKeyQFCQLCJYQWTOEI-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

2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 79513730
5-[[(3-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 82873027
5-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024297
5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 63094624
5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244932
5-[(2-carbamoyl-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62306705
5-[[(2-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024174
methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107631953
5-[(3-chloro-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62503103

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 103237912) is 5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2cc(Cl)ccc2F)cc1C(=O)O.
What is the InChIKey of 5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is QFCQLCJYQWTOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO3/c1-7-10(13(17)18)5-9(19-7)6-16-12-4-8(14)2-3-11(12)15/h2-5,16H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-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-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103237912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).