2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid

C8H16FNO2 — CID 105436913

IUPAC2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(CN)(CF)C(=O)O
InChIInChI=1S/C8H16FNO2/c1-7(2,3)8(4-9,5-10)6(11)12/h4-5,10H2,1-3H3,(H,11,12)
InChIKeyCQABGKIMWFOXHD-UHFFFAOYSA-N
MW177.22 g/mol
LogP1.03
Rot. Bonds3

About 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid

2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid (PubChem CID 105436913) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid
PubChem CID105436913
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Name2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(CN)(CF)C(=O)O
InChIInChI=1S/C8H16FNO2/c1-7(2,3)8(4-9,5-10)6(11)12/h4-5,10H2,1-3H3,(H,11,12)
InChIKeyCQABGKIMWFOXHD-UHFFFAOYSA-N
XLogP1.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid (CID 105436913) is 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(CN)(CF)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid?
The InChIKey is CQABGKIMWFOXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-7(2,3)8(4-9,5-10)6(11)12/h4-5,10H2,1-3H3,(H,11,12).
What are the key properties of 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid?
2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid has a molecular weight of 177.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(fluoromethyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 105436913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).