4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid

C12H20F3NO3 — CID 115514691

IUPAC4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(CCCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-2-5-16(6-3-4-12(13,14)15)10-8-19-7-9(10)11(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyLHCJMTSBGHROSV-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.14
Rot. Bonds7

About 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid

4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid (PubChem CID 115514691) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid
PubChem CID115514691
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(CCCC(F)(F)F)C1COCC1C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-2-5-16(6-3-4-12(13,14)15)10-8-19-7-9(10)11(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyLHCJMTSBGHROSV-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid (CID 115514691) is 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid is CCCN(CCCC(F)(F)F)C1COCC1C(=O)O.
What is the InChIKey of 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid?
The InChIKey is LHCJMTSBGHROSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-5-16(6-3-4-12(13,14)15)10-8-19-7-9(10)11(17)18/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid?
4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propyl(4,4,4-trifluorobutyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 115514691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).