2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid

C12H15F2NO2 — CID 106509226

IUPAC2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(CN)(CC(F)F)C(=O)O)cc1
InChIInChI=1S/C12H15F2NO2/c1-8-2-4-9(5-3-8)12(7-15,11(16)17)6-10(13)14/h2-5,10H,6-7,15H2,1H3,(H,16,17)
InChIKeyZUTNVZLEGRDGMU-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.93
Rot. Bonds5

About 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid

2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid (PubChem CID 106509226) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid
PubChem CID106509226
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(CN)(CC(F)F)C(=O)O)cc1
InChIInChI=1S/C12H15F2NO2/c1-8-2-4-9(5-3-8)12(7-15,11(16)17)6-10(13)14/h2-5,10H,6-7,15H2,1H3,(H,16,17)
InChIKeyZUTNVZLEGRDGMU-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid?
The IUPAC name of 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid (CID 106509226) is 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid?
The canonical SMILES for 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid is Cc1ccc(C(CN)(CC(F)F)C(=O)O)cc1.
What is the InChIKey of 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid?
The InChIKey is ZUTNVZLEGRDGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-8-2-4-9(5-3-8)12(7-15,11(16)17)6-10(13)14/h2-5,10H,6-7,15H2,1H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid?
2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid has a molecular weight of 243.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 106509226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).