5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid

C13H10BrClFNO3 — CID 107613488

IUPAC5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2c(Cl)cc(F)cc2Br)cc1C(=O)O
InChIInChI=1S/C13H10BrClFNO3/c1-6-9(13(18)19)4-8(20-6)5-17-12-10(14)2-7(16)3-11(12)15/h2-4,17H,5H2,1H3,(H,18,19)
InChIKeyVOAQXZGIVSYKLP-UHFFFAOYSA-N
MW362.58 g/mol
LogP4.45
Rot. Bonds4

About 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid

5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 107613488) has the molecular formula C13H10BrClFNO3 and a molecular weight of 362.58 g/mol. Its IUPAC name is 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID107613488
Molecular FormulaC13H10BrClFNO3
Molecular Weight362.58 g/mol
Exact Mass360.95
IUPAC Name5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2c(Cl)cc(F)cc2Br)cc1C(=O)O
InChIInChI=1S/C13H10BrClFNO3/c1-6-9(13(18)19)4-8(20-6)5-17-12-10(14)2-7(16)3-11(12)15/h2-4,17H,5H2,1H3,(H,18,19)
InChIKeyVOAQXZGIVSYKLP-UHFFFAOYSA-N
XLogP4.45
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
5-[[(2-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024294
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107611541
methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
CID 43773757
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
2-bromo-6-chloro-4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107610276
5-[[(3-fluoro-5-methylbenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 99637081
2-bromo-6-chloro-4-fluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107610737
2-bromo-6-chloro-N-[(3,5-difluorophenyl)methyl]-4-fluoroaniline
CID 107610048
2-bromo-6-chloro-4-fluoro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 107610757

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 107613488) is 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2c(Cl)cc(F)cc2Br)cc1C(=O)O.
What is the InChIKey of 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is VOAQXZGIVSYKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO3/c1-6-9(13(18)19)4-8(20-6)5-17-12-10(14)2-7(16)3-11(12)15/h2-4,17H,5H2,1H3,(H,18,19).
What are the key properties of 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 362.58 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 107613488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).