methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate

C11H7ClF5NO3 — CID 103492989

IUPACmethyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7ClF5NO3/c1-21-11(20)3(12)2-18-10(19)4-5(13)7(15)9(17)8(16)6(4)14/h3H,2H2,1H3,(H,18,19)
InChIKeyRDIQBDXDTIYDAQ-UHFFFAOYSA-N
MW331.62 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate

methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate (PubChem CID 103492989) has the molecular formula C11H7ClF5NO3 and a molecular weight of 331.62 g/mol. Its IUPAC name is methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate
PubChem CID103492989
Molecular FormulaC11H7ClF5NO3
Molecular Weight331.62 g/mol
Exact Mass331.00
IUPAC Namemethyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7ClF5NO3/c1-21-11(20)3(12)2-18-10(19)4-5(13)7(15)9(17)8(16)6(4)14/h3H,2H2,1H3,(H,18,19)
InChIKeyRDIQBDXDTIYDAQ-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.62
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-3-[(3,5-difluorobenzoyl)amino]propanoate
CID 103492785
methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
CID 103492768
methyl 2-chloro-3-[(3-fluoropyridine-4-carbonyl)amino]propanoate
CID 103492743
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
methyl 2-chloro-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]propanoate
CID 103492895
methyl 2-chloro-3-[(2-iodobenzoyl)amino]propanoate
CID 103492717
N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide
CID 55102144
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
methyl 2-chloro-3-[(5-chloropyridine-2-carbonyl)amino]propanoate
CID 103492919
methyl 2-chloro-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492752
methyl 2-chloro-3-[(2-chloro-3-methylbenzoyl)amino]propanoate
CID 103492705
methyl 2-chloro-3-[[2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 103492759

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate (CID 103492989) is methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate is COC(=O)C(Cl)CNC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate?
The InChIKey is RDIQBDXDTIYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF5NO3/c1-21-11(20)3(12)2-18-10(19)4-5(13)7(15)9(17)8(16)6(4)14/h3H,2H2,1H3,(H,18,19).
What are the key properties of methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate?
methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate has a molecular weight of 331.62 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate is sourced from PubChem (CID 103492989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).