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

C14H11FN2O3 — CID 79513730

IUPAC5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cccc(F)c2C#N)cc1C(=O)O
InChIInChI=1S/C14H11FN2O3/c1-8-10(14(18)19)5-9(20-8)7-17-13-4-2-3-12(15)11(13)6-16/h2-5,17H,7H2,1H3,(H,18,19)
InChIKeyFXPNEFRAJMJXLR-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.91
Rot. Bonds4

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

5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 79513730) has the molecular formula C14H11FN2O3 and a molecular weight of 274.25 g/mol. Its IUPAC name is 5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID79513730
Molecular FormulaC14H11FN2O3
Molecular Weight274.25 g/mol
Exact Mass274.08
IUPAC Name5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cccc(F)c2C#N)cc1C(=O)O
InChIInChI=1S/C14H11FN2O3/c1-8-10(14(18)19)5-9(20-8)7-17-13-4-2-3-12(15)11(13)6-16/h2-5,17H,7H2,1H3,(H,18,19)
InChIKeyFXPNEFRAJMJXLR-UHFFFAOYSA-N
XLogP2.91
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chloro-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62503103
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
5-[[(6-cyano-2-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 64589940
5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 63094624
5-[[(2-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024174
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078
2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile
CID 43778297
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43778289
5-[(2-carbamoyl-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62306705

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 79513730) is 5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2cccc(F)c2C#N)cc1C(=O)O.
What is the InChIKey of 5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is FXPNEFRAJMJXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3/c1-8-10(14(18)19)5-9(20-8)7-17-13-4-2-3-12(15)11(13)6-16/h2-5,17H,7H2,1H3,(H,18,19).
What are the key properties of 5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 274.25 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 79513730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).