2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H8ClF4NO3 — CID 81267773

IUPAC2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cccc(Cl)c1F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8ClF4NO3/c1-10(9(19)20,11(14,15)16)17-8(18)5-3-2-4-6(12)7(5)13/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyGGWHTIPRDMYKPT-UHFFFAOYSA-N
MW313.63 g/mol
LogP2.61
Rot. Bonds3

About 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 81267773) has the molecular formula C11H8ClF4NO3 and a molecular weight of 313.63 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID81267773
Molecular FormulaC11H8ClF4NO3
Molecular Weight313.63 g/mol
Exact Mass313.01
IUPAC Name2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cccc(Cl)c1F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H8ClF4NO3/c1-10(9(19)20,11(14,15)16)17-8(18)5-3-2-4-6(12)7(5)13/h2-4H,1H3,(H,17,18)(H,19,20)
InChIKeyGGWHTIPRDMYKPT-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.63
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791903
2-[(4-amino-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 103871135
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926381
3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
CID 80998996
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
6-[(3-chloro-2-fluorobenzoyl)amino]-4,4-dimethylhexanoic acid
CID 81266022
2-[(2-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 81481164
2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 82796858
2-(3-chloro-2-fluorophenyl)-2-fluoropropanoic acid
CID 171559889
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796236
N-tert-butyl-2,3-dichlorobenzamide
CID 60643074

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 81267773) is 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1cccc(Cl)c1F)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is GGWHTIPRDMYKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4NO3/c1-10(9(19)20,11(14,15)16)17-8(18)5-3-2-4-6(12)7(5)13/h2-4H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 313.63 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 81267773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).