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

C9H6F5NO2 — CID 43466118

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H6F5NO2/c10-5-3(1-15-2-4(16)17)6(11)8(13)9(14)7(5)12/h15H,1-2H2,(H,16,17)
InChIKeyAKPDFVFSYOBORB-UHFFFAOYSA-N
MW255.14 g/mol
LogP1.56
Rot. Bonds4

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

2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid (PubChem CID 43466118) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid
PubChem CID43466118
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H6F5NO2/c10-5-3(1-15-2-4(16)17)6(11)8(13)9(14)7(5)12/h15H,1-2H2,(H,16,17)
InChIKeyAKPDFVFSYOBORB-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 51.56
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-[(3,4,5-trifluorophenyl)methylamino]acetic acid
CID 63050677
2-(carboxymethylamino)acetic acid
CID 8897
2-[(2,3,5-trifluorophenyl)methylamino]acetic acid
CID 69099257
2-[(2,4,6-trimethylphenyl)methylamino]acetic acid
CID 43135215
2-[(2,3,5,6-tetramethylphenyl)methylamino]acetic acid
CID 82494307
2-[(2-fluorophenyl)methylamino]acetic acid
CID 5005584
2-(carboxymethylamino)acetic acid;cobalt
CID 87306494
sodium;2-(carboxymethylamino)acetic acid;hydride
CID 173003718
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]acetic acid
CID 106372016
2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane
CID 145435875
2-[(2-chloro-5-fluorophenyl)methylamino]acetic acid
CID 102616791
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid (CID 43466118) is 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid is O=C(O)CNCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid?
The InChIKey is AKPDFVFSYOBORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2/c10-5-3(1-15-2-4(16)17)6(11)8(13)9(14)7(5)12/h15H,1-2H2,(H,16,17).
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid?
2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid has a molecular weight of 255.14 g/mol, XLogP of 1.56, 4 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]acetic acid is sourced from PubChem (CID 43466118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).