2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid

C13H13BrFNO3 — CID 79845982

IUPAC2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2ccc(Br)c(F)c2)CCC1
InChIInChI=1S/C13H13BrFNO3/c14-9-3-2-8(6-10(9)15)12(19)16-13(4-1-5-13)7-11(17)18/h2-3,6H,1,4-5,7H2,(H,16,19)(H,17,18)
InChIKeyUKFGBNNWWINJLG-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.72
Rot. Bonds4

About 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid

2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid (PubChem CID 79845982) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid
PubChem CID79845982
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2ccc(Br)c(F)c2)CCC1
InChIInChI=1S/C13H13BrFNO3/c14-9-3-2-8(6-10(9)15)12(19)16-13(4-1-5-13)7-11(17)18/h2-3,6H,1,4-5,7H2,(H,16,19)(H,17,18)
InChIKeyUKFGBNNWWINJLG-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]cyclobutyl]acetic acid
CID 120521992
N-[1-(aminomethyl)cyclopentyl]-4-bromo-3-fluorobenzamide;hydrochloride
CID 119565325
2-[1-[(4-bromo-3-fluorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79851397
2-[1-[(3-fluoro-4-methoxybenzoyl)amino]cyclopentyl]acetic acid
CID 64672188
2-[1-[(3-bromo-4-methoxybenzoyl)amino]cyclobutyl]acetic acid
CID 79848463
2-[1-[(3,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114022529
2-[1-[(4-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79845388
2-[1-[(2,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114368164
2-[1-[(2,4-difluorobenzoyl)amino]cyclobutyl]acetic acid
CID 79848237
3,4-difluoro-N-[1-(hydroxymethyl)cyclobutyl]benzamide
CID 115878348
2-[1-[(3-hydroxy-4-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 79848771
2-[1-[(2-bromopyridine-4-carbonyl)amino]cyclopentyl]acetic acid
CID 114037372

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid (CID 79845982) is 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)c2ccc(Br)c(F)c2)CCC1.
What is the InChIKey of 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid?
The InChIKey is UKFGBNNWWINJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c14-9-3-2-8(6-10(9)15)12(19)16-13(4-1-5-13)7-11(17)18/h2-3,6H,1,4-5,7H2,(H,16,19)(H,17,18).
What are the key properties of 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid?
2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid has a molecular weight of 330.15 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 79845982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).