2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid

C14H13BrFNO3 — CID 107540006

IUPAC2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2ccc(C(=O)O)c(Br)c2F)o1
InChIInChI=1S/C14H13BrFNO3/c1-7-3-6-11(20-7)8(2)17-10-5-4-9(14(18)19)12(15)13(10)16/h3-6,8,17H,1-2H3,(H,18,19)
InChIKeyWYDKKDGXKYCANF-UHFFFAOYSA-N
MW342.16 g/mol
LogP4.36
Rot. Bonds4

About 2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid

2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid (PubChem CID 107540006) has the molecular formula C14H13BrFNO3 and a molecular weight of 342.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
PubChem CID107540006
Molecular FormulaC14H13BrFNO3
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Name2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
SMILESCc1ccc(C(C)Nc2ccc(C(=O)O)c(Br)c2F)o1
InChIInChI=1S/C14H13BrFNO3/c1-7-3-6-11(20-7)8(2)17-10-5-4-9(14(18)19)12(15)13(10)16/h3-6,8,17H,1-2H3,(H,18,19)
InChIKeyWYDKKDGXKYCANF-UHFFFAOYSA-N
XLogP4.36
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 107934691
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid
CID 107540043
2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 107540257
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
CID 107540507
2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 107540073
2,3-difluoro-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 61077155
2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
CID 107540046
2,3-difluoro-4-[1-(furan-2-yl)ethylamino]benzoic acid
CID 79838073
2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 107540068
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid (CID 107540006) is 2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid is Cc1ccc(C(C)Nc2ccc(C(=O)O)c(Br)c2F)o1.
What is the InChIKey of 2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid?
The InChIKey is WYDKKDGXKYCANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3/c1-7-3-6-11(20-7)8(2)17-10-5-4-9(14(18)19)12(15)13(10)16/h3-6,8,17H,1-2H3,(H,18,19).
What are the key properties of 2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid?
2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid has a molecular weight of 342.16 g/mol, XLogP of 4.36, 4 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-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 107540006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).