4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid

C7H7BrFNO3 — CID 164646515

IUPAC4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid
SMILESO=C(O)c1cc(Br)c(NCCF)o1
InChIInChI=1S/C7H7BrFNO3/c8-4-3-5(7(11)12)13-6(4)10-2-1-9/h3,10H,1-2H2,(H,11,12)
InChIKeyZYOFWEVNVQAGCV-UHFFFAOYSA-N
MW252.04 g/mol
LogP2.12
Rot. Bonds4

About 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid

4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid (PubChem CID 164646515) has the molecular formula C7H7BrFNO3 and a molecular weight of 252.04 g/mol. Its IUPAC name is 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid
PubChem CID164646515
Molecular FormulaC7H7BrFNO3
Molecular Weight252.04 g/mol
Exact Mass250.96
IUPAC Name4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid
SMILESO=C(O)c1cc(Br)c(NCCF)o1
InChIInChI=1S/C7H7BrFNO3/c8-4-3-5(7(11)12)13-6(4)10-2-1-9/h3,10H,1-2H2,(H,11,12)
InChIKeyZYOFWEVNVQAGCV-UHFFFAOYSA-N
XLogP2.12
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.04
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid?
The IUPAC name of 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid (CID 164646515) is 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid is O=C(O)c1cc(Br)c(NCCF)o1.
What is the InChIKey of 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid?
The InChIKey is ZYOFWEVNVQAGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNO3/c8-4-3-5(7(11)12)13-6(4)10-2-1-9/h3,10H,1-2H2,(H,11,12).
What are the key properties of 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid?
4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid has a molecular weight of 252.04 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-fluoroethylamino)furan-2-carboxylic acid is sourced from PubChem (CID 164646515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).