2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid

C8H16FNO2 — CID 105436915

IUPAC2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid
SMILESCC(C)C(CN)(C(=O)O)C(C)F
InChIInChI=1S/C8H16FNO2/c1-5(2)8(4-10,6(3)9)7(11)12/h5-6H,4,10H2,1-3H3,(H,11,12)
InChIKeySNOSGYCVIOKCAC-UHFFFAOYSA-N
MW177.22 g/mol
LogP1.03
Rot. Bonds4

About 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid

2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid (PubChem CID 105436915) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid
PubChem CID105436915
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Name2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid
SMILESCC(C)C(CN)(C(=O)O)C(C)F
InChIInChI=1S/C8H16FNO2/c1-5(2)8(4-10,6(3)9)7(11)12/h5-6H,4,10H2,1-3H3,(H,11,12)
InChIKeySNOSGYCVIOKCAC-UHFFFAOYSA-N
XLogP1.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-(1-fluoroethyl)-3-methylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid (CID 105436915) is 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid is CC(C)C(CN)(C(=O)O)C(C)F.
What is the InChIKey of 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid?
The InChIKey is SNOSGYCVIOKCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-5(2)8(4-10,6(3)9)7(11)12/h5-6H,4,10H2,1-3H3,(H,11,12).
What are the key properties of 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid?
2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid has a molecular weight of 177.22 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(1-fluoroethyl)-3-methylbutanoic acid is sourced from PubChem (CID 105436915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).