methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate

C13H10BrF2NO3 — CID 102853126

IUPACmethyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C13H10BrF2NO3/c1-19-13(18)12-7(2-3-20-12)6-17-11-4-8(14)9(15)5-10(11)16/h2-5,17H,6H2,1H3
InChIKeyOTVCNEPNFKDLTG-UHFFFAOYSA-N
MW346.13 g/mol
LogP3.72
Rot. Bonds4

About methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate

methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate (PubChem CID 102853126) has the molecular formula C13H10BrF2NO3 and a molecular weight of 346.13 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate
PubChem CID102853126
Molecular FormulaC13H10BrF2NO3
Molecular Weight346.13 g/mol
Exact Mass344.98
IUPAC Namemethyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1cc(Br)c(F)cc1F
InChIInChI=1S/C13H10BrF2NO3/c1-19-13(18)12-7(2-3-20-12)6-17-11-4-8(14)9(15)5-10(11)16/h2-5,17H,6H2,1H3
InChIKeyOTVCNEPNFKDLTG-UHFFFAOYSA-N
XLogP3.72
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
CID 103268896
methyl 3-[(2,5-difluoroanilino)methyl]furan-2-carboxylate
CID 43759661
methyl 3-[(5-carbamoyl-2-fluoroanilino)methyl]furan-2-carboxylate
CID 43783764
methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate
CID 83081479
methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
CID 43766587
methyl 3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylate
CID 63332980
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518
methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate
CID 106954118
methyl 3-[(2-cyanoanilino)methyl]furan-2-carboxylate
CID 43425461
3-[(2-fluoro-5-methylanilino)methyl]furan-2-carboxylic acid
CID 103236587
methyl 3-[[2-(ethoxymethyl)anilino]methyl]furan-2-carboxylate
CID 43792103

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate (CID 102853126) is methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNc1cc(Br)c(F)cc1F.
What is the InChIKey of methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate?
The InChIKey is OTVCNEPNFKDLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO3/c1-19-13(18)12-7(2-3-20-12)6-17-11-4-8(14)9(15)5-10(11)16/h2-5,17H,6H2,1H3.
What are the key properties of methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate?
methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate has a molecular weight of 346.13 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 102853126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).