1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid

C15H26F3NO2 — CID 60998836

IUPAC1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCCCCCCCCCC1
InChIInChI=1S/C15H26F3NO2/c16-15(17,18)12-19-14(13(20)21)10-8-6-4-2-1-3-5-7-9-11-14/h19H,1-12H2,(H,20,21)
InChIKeyVYOOWXKPEHAVRH-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.27
Rot. Bonds3

About 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid

1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid (PubChem CID 60998836) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid
PubChem CID60998836
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCCCCCCCCCC1
InChIInChI=1S/C15H26F3NO2/c16-15(17,18)12-19-14(13(20)21)10-8-6-4-2-1-3-5-7-9-11-14/h19H,1-12H2,(H,20,21)
InChIKeyVYOOWXKPEHAVRH-UHFFFAOYSA-N
XLogP4.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid (CID 60998836) is 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid is O=C(O)C1(NCC(F)(F)F)CCCCCCCCCCC1.
What is the InChIKey of 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid?
The InChIKey is VYOOWXKPEHAVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c16-15(17,18)12-19-14(13(20)21)10-8-6-4-2-1-3-5-7-9-11-14/h19H,1-12H2,(H,20,21).
What are the key properties of 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid?
1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylamino)cyclododecane-1-carboxylic acid is sourced from PubChem (CID 60998836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).