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

C13H13F4NO3 — CID 65218696

IUPAC2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1cc(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-2-3-6(13(20)21)5-18-12(19)7-4-8(14)10(16)11(17)9(7)15/h4,6H,2-3,5H2,1H3,(H,18,19)(H,20,21)
InChIKeyGCABLTRYPCRHRN-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.47
Rot. Bonds6

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

2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid (PubChem CID 65218696) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid
PubChem CID65218696
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1cc(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-2-3-6(13(20)21)5-18-12(19)7-4-8(14)10(16)11(17)9(7)15/h4,6H,2-3,5H2,1H3,(H,18,19)(H,20,21)
InChIKeyGCABLTRYPCRHRN-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

methyl 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]butanoate
CID 126822059
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
CID 79749423
2,3,4,5-tetrafluoro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83058281
2,3,4,5-tetrafluoro-N-hexan-3-ylbenzamide
CID 176704795
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
2-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]pentanoic acid
CID 65219579
2-[[(2-chloro-4-methylbenzoyl)amino]methyl]pentanoic acid
CID 106860607
2,3,4,5-tetrafluoro-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111460606
2-[[(2,3-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 65218826
N-[2-(2-bromoethyl)pentyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106118024
N-[2-[bis[2-[(2,3,4,5-tetrafluorobenzoyl)amino]ethyl]amino]ethyl]-2,3,4,5-tetrafluorobenzamide
CID 139198554
2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217601

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid?
The IUPAC name of 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid (CID 65218696) is 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid is CCCC(CNC(=O)c1cc(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid?
The InChIKey is GCABLTRYPCRHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-2-3-6(13(20)21)5-18-12(19)7-4-8(14)10(16)11(17)9(7)15/h4,6H,2-3,5H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid?
2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid has a molecular weight of 307.24 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3,4,5-tetrafluorobenzoyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 65218696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).