2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid

C15H15BrFNO3 — CID 107540073

IUPAC2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
SMILESCC(CCc1ccco1)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C15H15BrFNO3/c1-9(4-5-10-3-2-8-21-10)18-12-7-6-11(15(19)20)13(16)14(12)17/h2-3,6-9,18H,4-5H2,1H3,(H,19,20)
InChIKeyQSTAUZVSOKDYLZ-UHFFFAOYSA-N
MW356.19 g/mol
LogP4.31
Rot. Bonds6

About 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid

2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid (PubChem CID 107540073) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
PubChem CID107540073
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
SMILESCC(CCc1ccco1)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C15H15BrFNO3/c1-9(4-5-10-3-2-8-21-10)18-12-7-6-11(15(19)20)13(16)14(12)17/h2-3,6-9,18H,4-5H2,1H3,(H,19,20)
InChIKeyQSTAUZVSOKDYLZ-UHFFFAOYSA-N
XLogP4.31
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid
CID 62516226
2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 115545393
6-chloro-2-[4-(furan-2-yl)butan-2-ylamino]pyridine-3-carboxylic acid
CID 63379862
4-bromo-2,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107609511
2,3-difluoro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 62661107
4-bromo-2,3-dichloro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107787692
2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
CID 107540006
methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 43684512
2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
CID 107540046
3-fluoro-1-N-[4-(furan-2-yl)butan-2-yl]benzene-1,2-diamine
CID 54968206
N-[4-(furan-2-yl)butan-2-yl]-3-oxobutanamide
CID 61251024
methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 115545394

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid (CID 107540073) is 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid is CC(CCc1ccco1)Nc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid?
The InChIKey is QSTAUZVSOKDYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO3/c1-9(4-5-10-3-2-8-21-10)18-12-7-6-11(15(19)20)13(16)14(12)17/h2-3,6-9,18H,4-5H2,1H3,(H,19,20).
What are the key properties of 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid?
2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid has a molecular weight of 356.19 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid is sourced from PubChem (CID 107540073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).