2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid

C12H14F3NO2 — CID 106490359

IUPAC2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid
SMILESNCC(CCCF)(C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H14F3NO2/c13-3-1-2-12(7-16,11(17)18)8-4-9(14)6-10(15)5-8/h4-6H,1-3,7,16H2,(H,17,18)
InChIKeyUYMWUQPJLOOGOD-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.00
Rot. Bonds6

About 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid

2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid (PubChem CID 106490359) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid
PubChem CID106490359
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid
SMILESNCC(CCCF)(C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H14F3NO2/c13-3-1-2-12(7-16,11(17)18)8-4-9(14)6-10(15)5-8/h4-6H,1-3,7,16H2,(H,17,18)
InChIKeyUYMWUQPJLOOGOD-UHFFFAOYSA-N
XLogP2.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Fluoro-DL-phenylglycine
CID 580073
2-amino-2-(2,3-difluorophenyl)acetic Acid
CID 2737049
2-amino-2-(2,4-difluorophenyl)acetic Acid
CID 2737050
3,4-Difluoro-L-phenylalanine
CID 716295
(1)-4-Fluorophenylglycine
CID 98313
3-Amino-3-(4-fluorophenyl)propanoic acid
CID 579885
4-Fluorophenibut
CID 103611
(S)-4-Fluorophenylglycine
CID 853015
(R)-4-Amino-3-(4-fluorophenyl)butanoic acid
CID 14178681
alpha-Phenyl-gamma-aminobutyric acid
CID 25685
4-Amino-2-phenylbutanoic acid--hydrogen chloride (1/1)
CID 48190
alpha-Amino-3-fluorobenzeneacetic acid
CID 265434

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid (CID 106490359) is 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid is NCC(CCCF)(C(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid?
The InChIKey is UYMWUQPJLOOGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-3-1-2-12(7-16,11(17)18)8-4-9(14)6-10(15)5-8/h4-6H,1-3,7,16H2,(H,17,18).
What are the key properties of 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid?
2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid is sourced from PubChem (CID 106490359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).