2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid

C13H12Cl2FNO3 — CID 166318014

IUPAC2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1CC(NC(=O)c2cc(Cl)c(F)c(Cl)c2)C1
InChIInChI=1S/C13H12Cl2FNO3/c14-9-4-7(5-10(15)12(9)16)13(20)17-8-1-6(2-8)3-11(18)19/h4-6,8H,1-3H2,(H,17,20)(H,18,19)
InChIKeyXBONEHPPFMTSOS-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.12
Rot. Bonds4

About 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid

2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid (PubChem CID 166318014) has the molecular formula C13H12Cl2FNO3 and a molecular weight of 320.15 g/mol. Its IUPAC name is 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid
PubChem CID166318014
Molecular FormulaC13H12Cl2FNO3
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1CC(NC(=O)c2cc(Cl)c(F)c(Cl)c2)C1
InChIInChI=1S/C13H12Cl2FNO3/c14-9-4-7(5-10(15)12(9)16)13(20)17-8-1-6(2-8)3-11(18)19/h4-6,8H,1-3H2,(H,17,20)(H,18,19)
InChIKeyXBONEHPPFMTSOS-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]cyclobutyl]acetic acid
CID 167960329
2-(3-acetamidocyclobutyl)acetic acid
CID 154928575
N-[(1R,3R)-3-aminocyclopentyl]-3-chloro-5-fluorobenzamide
CID 175943327
N-(3-aminocyclobutyl)benzamide
CID 43594893
2-(3,5-dichloro-4-fluorophenyl)-2-oxoacetic acid
CID 117345896
4-[(4-amino-3,5-dichlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 82811425
3-amino-4,5-dichloro-N-(3-methoxycyclobutyl)benzamide
CID 114118479
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,4-dichlorobenzamide
CID 61238974
3-chloro-5-fluoro-4-hydroxy-N-(5-oxaspiro[3.5]nonan-8-yl)benzamide
CID 136537063
3-chloro-4-hydrazinyl-N-(3-methylcyclobutyl)-5-nitrobenzamide
CID 113467485
4-amino-3-chloro-N-(3,5-dimethylcyclohexyl)benzamide
CID 64733696
2,3-dichloro-5-(cyclopropylcarbamoyl)benzenesulfonyl chloride
CID 65368290

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid (CID 166318014) is 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid is O=C(O)CC1CC(NC(=O)c2cc(Cl)c(F)c(Cl)c2)C1.
What is the InChIKey of 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid?
The InChIKey is XBONEHPPFMTSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FNO3/c14-9-4-7(5-10(15)12(9)16)13(20)17-8-1-6(2-8)3-11(18)19/h4-6,8H,1-3H2,(H,17,20)(H,18,19).
What are the key properties of 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid?
2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid has a molecular weight of 320.15 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dichloro-4-fluorobenzoyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 166318014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).