2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid

C13H25F3N2O2 — CID 102994780

IUPAC2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC)CCCN(CC)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H25F3N2O2/c1-4-17(5-2)8-7-9-18(6-3)10-11(12(19)20)13(14,15)16/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyWMXORFFZSSHJCG-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.30
Rot. Bonds10

About 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 102994780) has the molecular formula C13H25F3N2O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID102994780
Molecular FormulaC13H25F3N2O2
Molecular Weight298.35 g/mol
Exact Mass298.19
IUPAC Name2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC)CCCN(CC)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H25F3N2O2/c1-4-17(5-2)8-7-9-18(6-3)10-11(12(19)20)13(14,15)16/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyWMXORFFZSSHJCG-UHFFFAOYSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[3-(diethylamino)propyl-ethylamino]propanoic acid
CID 102994758
(2R)-4-[ethyl(methyl)amino]-2-(trifluoromethyl)butanoic acid
CID 145260133
3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid
CID 80996963
3,3,3-trifluoro-2-[[methyl(4-methylpentan-2-yl)amino]methyl]propanoic acid
CID 80996742
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-(diethylamino)-3-[2-(diethylamino)ethyl-ethylamino]propanoic acid
CID 23592928
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
CID 15311141
2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 103773405
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
CID 82328033
3-[(2-amino-2-oxoethyl)-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82326827

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 102994780) is 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid is CCN(CC)CCCN(CC)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is WMXORFFZSSHJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O2/c1-4-17(5-2)8-7-9-18(6-3)10-11(12(19)20)13(14,15)16/h11H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 298.35 g/mol, XLogP of 2.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylamino)propyl-ethylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 102994780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).