2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H7ClF5NO3 — CID 79791903

IUPAC2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(F)c(F)cc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H7ClF5NO3/c1-10(9(20)21,11(15,16)17)18-8(19)4-2-6(13)7(14)3-5(4)12/h2-3H,1H3,(H,18,19)(H,20,21)
InChIKeyVFKQXBZJNIOOBN-UHFFFAOYSA-N
MW331.62 g/mol
LogP2.75
Rot. Bonds3

About 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791903) has the molecular formula C11H7ClF5NO3 and a molecular weight of 331.62 g/mol. Its IUPAC name is 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791903
Molecular FormulaC11H7ClF5NO3
Molecular Weight331.62 g/mol
Exact Mass331.00
IUPAC Name2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(F)c(F)cc1Cl)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H7ClF5NO3/c1-10(9(20)21,11(15,16)17)18-8(19)4-2-6(13)7(14)3-5(4)12/h2-3H,1H3,(H,18,19)(H,20,21)
InChIKeyVFKQXBZJNIOOBN-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 52.75
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-[(3-chloro-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 81267773
3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672306
2-chloro-4,5-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 115870194
2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79807166
2-[(4-amino-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 103871135
2-chloro-4,5-difluoro-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64556023
2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796236
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791707
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791312
tert-butyl (2R)-2-[(2-chloro-4,5-difluorobenzoyl)amino]propanoate
CID 80998906

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791903) is 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1cc(F)c(F)cc1Cl)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is VFKQXBZJNIOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF5NO3/c1-10(9(20)21,11(15,16)17)18-8(19)4-2-6(13)7(14)3-5(4)12/h2-3H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 331.62 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).