2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid

C13H12Cl2FNO3 — CID 79848631

IUPAC2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc(F)c(Cl)cc2Cl)CCC1
InChIInChI=1S/C13H12Cl2FNO3/c14-8-5-9(15)10(16)4-7(8)12(20)17-13(2-1-3-13)6-11(18)19/h4-5H,1-3,6H2,(H,17,20)(H,18,19)
InChIKeyXUGOZAREBXSRPT-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.26
Rot. Bonds4

About 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid

2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid (PubChem CID 79848631) has the molecular formula C13H12Cl2FNO3 and a molecular weight of 320.15 g/mol. Its IUPAC name is 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid
PubChem CID79848631
Molecular FormulaC13H12Cl2FNO3
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc(F)c(Cl)cc2Cl)CCC1
InChIInChI=1S/C13H12Cl2FNO3/c14-8-5-9(15)10(16)4-7(8)12(20)17-13(2-1-3-13)6-11(18)19/h4-5H,1-3,6H2,(H,17,20)(H,18,19)
InChIKeyXUGOZAREBXSRPT-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-chloro-4,5-difluorobenzoyl)amino]cyclopentyl]acetic acid
CID 64672784
2,4-dichloro-5-fluoro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 115764766
2-[1-[(2-chloro-5-methylsulfanylbenzoyl)amino]cyclobutyl]acetic acid
CID 79848323
2-[1-[(4-bromo-2-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79849405
2-[1-[(2-chloro-5-hydroxybenzoyl)amino]cyclopentyl]acetic acid
CID 106500317
2-[1-[(2,4-difluorobenzoyl)amino]cyclobutyl]acetic acid
CID 79848237
2-[1-[(2,5-dichlorothiophene-3-carbonyl)amino]cyclobutyl]acetic acid
CID 103790771
2-chloro-4,5-difluoro-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 113337541
2-[1-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]cyclobutyl]acetic acid
CID 114037013
N-[1-(bromomethyl)cyclopentyl]-4-chloro-2,5-difluorobenzamide
CID 82773291
2-[1-[(4-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79845388
2-[1-[(4-chloro-2-hydroxybenzoyl)amino]cyclopentyl]acetic acid
CID 64672384

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid (CID 79848631) is 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)c2cc(F)c(Cl)cc2Cl)CCC1.
What is the InChIKey of 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid?
The InChIKey is XUGOZAREBXSRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FNO3/c14-8-5-9(15)10(16)4-7(8)12(20)17-13(2-1-3-13)6-11(18)19/h4-5H,1-3,6H2,(H,17,20)(H,18,19).
What are the key properties of 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid?
2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid has a molecular weight of 320.15 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-dichloro-5-fluorobenzoyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 79848631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).