2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid

C12H14F3NO2 — CID 11368993

IUPAC2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid
SMILESCC(CC(CN)C(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO2/c1-6(4-7(5-16)12(17)18)8-2-3-9(13)11(15)10(8)14/h2-3,6-7H,4-5,16H2,1H3,(H,17,18)
InChIKeyBIMSQAVFIJEEEV-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.26
Rot. Bonds5

About 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid

2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid (PubChem CID 11368993) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid
PubChem CID11368993
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid
SMILESCC(CC(CN)C(=O)O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H14F3NO2/c1-6(4-7(5-16)12(17)18)8-2-3-9(13)11(15)10(8)14/h2-3,6-7H,4-5,16H2,1H3,(H,17,18)
InChIKeyBIMSQAVFIJEEEV-UHFFFAOYSA-N
XLogP2.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid (CID 11368993) is 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid is CC(CC(CN)C(=O)O)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid?
The InChIKey is BIMSQAVFIJEEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-6(4-7(5-16)12(17)18)8-2-3-9(13)11(15)10(8)14/h2-3,6-7H,4-5,16H2,1H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid?
2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2,3,4-trifluorophenyl)pentanoic acid is sourced from PubChem (CID 11368993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).