3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol

C15H26F3NO — CID 165450825

IUPAC3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(/C1=C/CCCCCCCCCC1)C(F)(F)F
InChIInChI=1S/C15H26F3NO/c16-15(17,18)14(20,12-19)13-10-8-6-4-2-1-3-5-7-9-11-13/h10,20H,1-9,11-12,19H2/b13-10+
InChIKeyXEGASUGHLGVRDR-JLHYYAGUSA-N
MW293.37 g/mol
LogP4.08
Rot. Bonds2

About 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol

3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 165450825) has the molecular formula C15H26F3NO and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID165450825
Molecular FormulaC15H26F3NO
Molecular Weight293.37 g/mol
Exact Mass293.20
IUPAC Name3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(/C1=C/CCCCCCCCCC1)C(F)(F)F
InChIInChI=1S/C15H26F3NO/c16-15(17,18)14(20,12-19)13-10-8-6-4-2-1-3-5-7-9-11-13/h10,20H,1-9,11-12,19H2/b13-10+
InChIKeyXEGASUGHLGVRDR-JLHYYAGUSA-N
XLogP4.08
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol (CID 165450825) is 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol is NCC(O)(/C1=C/CCCCCCCCCC1)C(F)(F)F.
What is the InChIKey of 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is XEGASUGHLGVRDR-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H26F3NO/c16-15(17,18)14(20,12-19)13-10-8-6-4-2-1-3-5-7-9-11-13/h10,20H,1-9,11-12,19H2/b13-10+.
What are the key properties of 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol?
3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 293.37 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1E)-cyclododecen-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 165450825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).