2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid

C12H12F5NO2 — CID 43631833

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H12F5NO2/c1-2-3-6(12(19)20)18-4-5-7(13)9(15)11(17)10(16)8(5)14/h6,18H,2-4H2,1H3,(H,19,20)
InChIKeyIHSNAISKZYWQRE-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.72
Rot. Bonds6

About 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid

2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid (PubChem CID 43631833) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid
PubChem CID43631833
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C12H12F5NO2/c1-2-3-6(12(19)20)18-4-5-7(13)9(15)11(17)10(16)8(5)14/h6,18H,2-4H2,1H3,(H,19,20)
InChIKeyIHSNAISKZYWQRE-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.72
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

2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid
CID 122039793
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631474
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylamino]pentanoic acid
CID 43631645
(2R)-2-(methylamino)pentanoic acid
CID 15677248
2-[2-(2,3-difluorophenyl)ethylamino]pentanoic acid
CID 69141762
2-[2-(3,5-difluorophenyl)propylamino]pentanoic acid
CID 122039739
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
(2R)-2-(oxidoamino)pentanoic acid
CID 141472977

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid (CID 43631833) is 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid is CCCC(NCc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid?
The InChIKey is IHSNAISKZYWQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c1-2-3-6(12(19)20)18-4-5-7(13)9(15)11(17)10(16)8(5)14/h6,18H,2-4H2,1H3,(H,19,20).
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid?
2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid has a molecular weight of 297.22 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]pentanoic acid is sourced from PubChem (CID 43631833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).