2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid

C13H10F3NO3 — CID 103249556

IUPAC2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNc2cc(F)c(F)cc2F)cc1C(=O)O
InChIInChI=1S/C13H10F3NO3/c1-6-8(13(18)19)2-7(20-6)5-17-12-4-10(15)9(14)3-11(12)16/h2-4,17H,5H2,1H3,(H,18,19)
InChIKeyMGUGHEGNNQAVEE-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.32
Rot. Bonds4

About 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid

2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid (PubChem CID 103249556) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
PubChem CID103249556
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNc2cc(F)c(F)cc2F)cc1C(=O)O
InChIInChI=1S/C13H10F3NO3/c1-6-8(13(18)19)2-7(20-6)5-17-12-4-10(15)9(14)3-11(12)16/h2-4,17H,5H2,1H3,(H,18,19)
InChIKeyMGUGHEGNNQAVEE-UHFFFAOYSA-N
XLogP3.32
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
5-[(2-cyano-3-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 79513730
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-carbamoyl-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62306705
5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114045496
5-[(2-methoxy-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103233707
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
5-[[(2-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61025078
5-[[(2-fluorophenyl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024174
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid (CID 103249556) is 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid is Cc1oc(CNc2cc(F)c(F)cc2F)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is MGUGHEGNNQAVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-6-8(13(18)19)2-7(20-6)5-17-12-4-10(15)9(14)3-11(12)16/h2-4,17H,5H2,1H3,(H,18,19).
What are the key properties of 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103249556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).