6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid

C12H20F3NO3 — CID 116535542

IUPAC6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid
SMILESCC(CCCC(F)(F)F)(NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-11(10(17)18,5-3-6-12(13,14)15)16-8-9-4-2-7-19-9/h9,16H,2-8H2,1H3,(H,17,18)
InChIKeyUBPJVCWCGAHFDN-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.33
Rot. Bonds7

About 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid

6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid (PubChem CID 116535542) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid
PubChem CID116535542
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid
SMILESCC(CCCC(F)(F)F)(NCC1CCCO1)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-11(10(17)18,5-3-6-12(13,14)15)16-8-9-4-2-7-19-9/h9,16H,2-8H2,1H3,(H,17,18)
InChIKeyUBPJVCWCGAHFDN-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate
CID 54892949
Ethyl 1-(2,2,2-trifluoroethylamino)cyclopentane-1-carboxylate
CID 60997421
2-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanoic acid
CID 61490552
Ethyl 2-methyl-2-(methylamino)-6-[methyl(2,2,2-trifluoroethyl)amino]hexanoate
CID 61914932
Ethyl 2-(ethylamino)-2-methyl-6-[methyl(2,2,2-trifluoroethyl)amino]hexanoate
CID 61915126
Ethyl 6-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-2-(methylamino)hexanoate
CID 61918395
Ethyl 2-methyl-2-(propylamino)-6-(2,2,2-trifluoroethoxy)hexanoate
CID 61936747
Methyl 2-methyl-2-(propan-2-ylamino)-6-(2,2,2-trifluoroethoxy)hexanoate
CID 61936951
Ethyl 2-methyl-2-(propan-2-ylamino)-6-(2,2,2-trifluoroethoxy)hexanoate
CID 61936952
2-Methyl-2-(methylamino)-6-(2,2,2-trifluoroethoxy)hexanoic acid
CID 61936955
2-(Ethylamino)-2-methyl-6-(2,2,2-trifluoroethoxy)hexanoic acid
CID 61936956
2-Methyl-2-(propylamino)-6-(2,2,2-trifluoroethoxy)hexanoic acid
CID 61937159

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid (CID 116535542) is 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid is CC(CCCC(F)(F)F)(NCC1CCCO1)C(=O)O.
What is the InChIKey of 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid?
The InChIKey is UBPJVCWCGAHFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(10(17)18,5-3-6-12(13,14)15)16-8-9-4-2-7-19-9/h9,16H,2-8H2,1H3,(H,17,18).
What are the key properties of 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid?
6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methyl-2-(oxolan-2-ylmethylamino)hexanoic acid is sourced from PubChem (CID 116535542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).