2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid

C8H14F3NO2 — CID 79397957

IUPAC2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid
SMILESCC(NCCC(F)(F)F)C(C)C(=O)O
InChIInChI=1S/C8H14F3NO2/c1-5(7(13)14)6(2)12-4-3-8(9,10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyLGPMBTUSRLRUIB-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.64
Rot. Bonds5

About 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid

2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid (PubChem CID 79397957) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid
PubChem CID79397957
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid
SMILESCC(NCCC(F)(F)F)C(C)C(=O)O
InChIInChI=1S/C8H14F3NO2/c1-5(7(13)14)6(2)12-4-3-8(9,10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyLGPMBTUSRLRUIB-UHFFFAOYSA-N
XLogP1.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid?
The IUPAC name of 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid (CID 79397957) is 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid?
The canonical SMILES for 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid is CC(NCCC(F)(F)F)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid?
The InChIKey is LGPMBTUSRLRUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-5(7(13)14)6(2)12-4-3-8(9,10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid?
2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid has a molecular weight of 213.20 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,3,3-trifluoropropylamino)butanoic acid is sourced from PubChem (CID 79397957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).