4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid

C12H20F3NO3 — CID 62390483

IUPAC4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H20F3NO3/c1-9(2)16(8-12(13,14)15)7-11(10(17)18)3-5-19-6-4-11/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyJJBJIRIYXZMEOI-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.14
Rot. Bonds5

About 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid

4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 62390483) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID62390483
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)CC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H20F3NO3/c1-9(2)16(8-12(13,14)15)7-11(10(17)18)3-5-19-6-4-11/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyJJBJIRIYXZMEOI-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 55066957
4,4,4-Trifluoro-3-[methyl(oxan-4-yl)amino]butanoic acid
CID 55148434
4-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
CID 55176800
4-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 62390659
4-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 62390835
4-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 62392740
4-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid
CID 62967587
4-Ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
CID 63126135
4,4,4-Trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid
CID 63707539
1-(Oxan-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63936257
4,4,4-Trifluoro-3-[4-(methoxymethyl)piperidin-1-yl]butanoic acid
CID 63980492
4-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 65530690

Frequently Asked Questions

What is the IUPAC name of 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid (CID 62390483) is 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid is CC(C)N(CC(F)(F)F)CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JJBJIRIYXZMEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-9(2)16(8-12(13,14)15)7-11(10(17)18)3-5-19-6-4-11/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62390483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).