methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate

C13H13F4NO3 — CID 126822059

IUPACmethyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate
SMILESCCC(CNC(=O)c1cc(F)c(F)c(F)c1F)C(=O)OC
InChIInChI=1S/C13H13F4NO3/c1-3-6(13(20)21-2)5-18-12(19)7-4-8(14)10(16)11(17)9(7)15/h4,6H,3,5H2,1-2H3,(H,18,19)
InChIKeyFFBZICRIYOMJEQ-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate

methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate (PubChem CID 126822059) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate
PubChem CID126822059
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Namemethyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate
SMILESCCC(CNC(=O)c1cc(F)c(F)c(F)c1F)C(=O)OC
InChIInChI=1S/C13H13F4NO3/c1-3-6(13(20)21-2)5-18-12(19)7-4-8(14)10(16)11(17)9(7)15/h4,6H,3,5H2,1-2H3,(H,18,19)
InChIKeyFFBZICRIYOMJEQ-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid
CID 65218696
2,3,4,5-tetrafluoro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83058281
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
CID 79749423
2,3,4,5-tetrafluoro-N-hexan-3-ylbenzamide
CID 176704795
4,5-difluoro-2-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]benzoic acid
CID 107214931
2,3,4,5-tetrafluoro-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111460606
N-[2-[bis[2-[(2,3,4,5-tetrafluorobenzoyl)amino]ethyl]amino]ethyl]-2,3,4,5-tetrafluorobenzamide
CID 139198554
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081
N-butyl-2,4,5-trifluoro-3-methoxybenzamide
CID 91730406
methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate
CID 115253118

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate?
The IUPAC name of methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate (CID 126822059) is methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate.
What is the SMILES notation for methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate?
The canonical SMILES for methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate is CCC(CNC(=O)c1cc(F)c(F)c(F)c1F)C(=O)OC.
What is the InChIKey of methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate?
The InChIKey is FFBZICRIYOMJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-3-6(13(20)21-2)5-18-12(19)7-4-8(14)10(16)11(17)9(7)15/h4,6H,3,5H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate?
methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate has a molecular weight of 307.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate is sourced from PubChem (CID 126822059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).