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

C12H21F3N2O2 — CID 55142967

IUPAC2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCCN(CCC(NC1CC1)C(=O)O)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-2-6-17(8-12(13,14)15)7-5-10(11(18)19)16-9-3-4-9/h9-10,16H,2-8H2,1H3,(H,18,19)
InChIKeyQNJFIBXIKMOPHC-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.86
Rot. Bonds9

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

2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid (PubChem CID 55142967) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
PubChem CID55142967
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
SMILESCCCN(CCC(NC1CC1)C(=O)O)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-2-6-17(8-12(13,14)15)7-5-10(11(18)19)16-9-3-4-9/h9-10,16H,2-8H2,1H3,(H,18,19)
InChIKeyQNJFIBXIKMOPHC-UHFFFAOYSA-N
XLogP1.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid (CID 55142967) is 2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid is CCCN(CCC(NC1CC1)C(=O)O)CC(F)(F)F.
What is the InChIKey of 2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
The InChIKey is QNJFIBXIKMOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-6-17(8-12(13,14)15)7-5-10(11(18)19)16-9-3-4-9/h9-10,16H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid?
2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid is sourced from PubChem (CID 55142967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).