2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid

C12H15F2NO2 — CID 69269835

IUPAC2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid
SMILESCC(CC(CN)C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO2/c1-7(2-9(6-15)12(16)17)8-3-10(13)5-11(14)4-8/h3-5,7,9H,2,6,15H2,1H3,(H,16,17)
InChIKeyBUQQKFJTFZZQNQ-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.12
Rot. Bonds5

About 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid

2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid (PubChem CID 69269835) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid
PubChem CID69269835
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid
SMILESCC(CC(CN)C(=O)O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO2/c1-7(2-9(6-15)12(16)17)8-3-10(13)5-11(14)4-8/h3-5,7,9H,2,6,15H2,1H3,(H,16,17)
InChIKeyBUQQKFJTFZZQNQ-UHFFFAOYSA-N
XLogP2.12
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid (CID 69269835) is 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid is CC(CC(CN)C(=O)O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid?
The InChIKey is BUQQKFJTFZZQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-7(2-9(6-15)12(16)17)8-3-10(13)5-11(14)4-8/h3-5,7,9H,2,6,15H2,1H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid?
2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid is sourced from PubChem (CID 69269835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).