1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

C13H13BrFNO3 — CID 81362165

IUPAC1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1ccc(F)cc1Br
InChIInChI=1S/C13H13BrFNO3/c14-10-6-8(15)2-3-9(10)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,16,17)(H,18,19)
InChIKeyLTCXBZCIOMOCAU-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.57
Rot. Bonds4

About 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81362165) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81362165
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)c1ccc(F)cc1Br
InChIInChI=1S/C13H13BrFNO3/c14-10-6-8(15)2-3-9(10)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,16,17)(H,18,19)
InChIKeyLTCXBZCIOMOCAU-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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CID 44264724
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CID 10641028
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CID 10807216
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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 81362165) is 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)c1ccc(F)cc1Br.
What is the InChIKey of 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LTCXBZCIOMOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c14-10-6-8(15)2-3-9(10)11(17)16-7-13(12(18)19)4-1-5-13/h2-3,6H,1,4-5,7H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 330.15 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81362165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).