2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid

C14H14F3NO3 — CID 81165406

IUPAC2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2ccc(F)c(F)c2F)CCC1
InChIInChI=1S/C14H14F3NO3/c15-9-3-2-8(11(16)12(9)17)13(21)18-7-14(4-1-5-14)6-10(19)20/h2-3H,1,4-7H2,(H,18,21)(H,19,20)
InChIKeyCXNWOUISPUMDNE-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.48
Rot. Bonds5

About 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid

2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid (PubChem CID 81165406) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid
PubChem CID81165406
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNC(=O)c2ccc(F)c(F)c2F)CCC1
InChIInChI=1S/C14H14F3NO3/c15-9-3-2-8(11(16)12(9)17)13(21)18-7-14(4-1-5-14)6-10(19)20/h2-3H,1,4-7H2,(H,18,21)(H,19,20)
InChIKeyCXNWOUISPUMDNE-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.48
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

N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide
CID 103969519
2-[1-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 107013745
2-[1-[[[2-(2,3-difluorophenyl)acetyl]amino]methyl]cyclobutyl]acetic acid
CID 81163884
2,3-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 113293749
N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride
CID 119404346
2-[1-[[(2,6-dimethylpyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81164962
2-[1-[[(4-bromo-2-chlorobenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164709
2-[1-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 104772745
2-[1-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81165285
2-[1-[[(2-chloro-5-hydroxybenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 106500375
2-[1-[[(5,8-difluoroquinoline-3-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 166317263
2,3,6-trifluoro-N-[[1-(2-hydroxyethyl)cyclobutyl]methyl]benzamide
CID 86816385

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid (CID 81165406) is 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNC(=O)c2ccc(F)c(F)c2F)CCC1.
What is the InChIKey of 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid?
The InChIKey is CXNWOUISPUMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-9-3-2-8(11(16)12(9)17)13(21)18-7-14(4-1-5-14)6-10(19)20/h2-3H,1,4-7H2,(H,18,21)(H,19,20).
What are the key properties of 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid?
2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid has a molecular weight of 301.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81165406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).