2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid

C9H17F3N2O2 — CID 63054603

IUPAC2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCCN(CCC(N)C(=O)O)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-2-4-14(6-9(10,11)12)5-3-7(13)8(15)16/h7H,2-6,13H2,1H3,(H,15,16)
InChIKeyDHUCDZQJSLWMLB-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.06
Rot. Bonds7

About 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid

2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 63054603) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID63054603
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Name2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCCN(CCC(N)C(=O)O)CC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-2-4-14(6-9(10,11)12)5-3-7(13)8(15)16/h7H,2-6,13H2,1H3,(H,15,16)
InChIKeyDHUCDZQJSLWMLB-UHFFFAOYSA-N
XLogP1.06
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 63054603) is 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid is CCCN(CCC(N)C(=O)O)CC(F)(F)F.
What is the InChIKey of 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is DHUCDZQJSLWMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-2-4-14(6-9(10,11)12)5-3-7(13)8(15)16/h7H,2-6,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 242.24 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 63054603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).