3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid

C9H16F3NO2 — CID 103230923

IUPAC3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid
SMILESCCC(C)(C)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-4-8(2,3)13-5-6(7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyBXCMUSCTUYXPPN-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.03
Rot. Bonds5

About 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid (PubChem CID 103230923) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid
PubChem CID103230923
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid
SMILESCCC(C)(C)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-4-8(2,3)13-5-6(7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15)
InChIKeyBXCMUSCTUYXPPN-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid (CID 103230923) is 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid is CCC(C)(C)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid?
The InChIKey is BXCMUSCTUYXPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-4-8(2,3)13-5-6(7(14)15)9(10,11)12/h6,13H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid has a molecular weight of 227.23 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methylbutan-2-ylamino)methyl]propanoic acid is sourced from PubChem (CID 103230923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).