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

C11H18F3NO — CID 165450828

IUPAC3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(/C1=C/CCCCCC1)C(F)(F)F
InChIInChI=1S/C11H18F3NO/c12-11(13,14)10(16,8-15)9-6-4-2-1-3-5-7-9/h6,16H,1-5,7-8,15H2/b9-6+
InChIKeyZMQHPPRLJLRXBC-RMKNXTFCSA-N
MW237.26 g/mol
LogP2.52
Rot. Bonds2

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

3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 165450828) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID165450828
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESNCC(O)(/C1=C/CCCCCC1)C(F)(F)F
InChIInChI=1S/C11H18F3NO/c12-11(13,14)10(16,8-15)9-6-4-2-1-3-5-7-9/h6,16H,1-5,7-8,15H2/b9-6+
InChIKeyZMQHPPRLJLRXBC-RMKNXTFCSA-N
XLogP2.52
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.52
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)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol (CID 165450828) is 3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol is NCC(O)(/C1=C/CCCCCC1)C(F)(F)F.
What is the InChIKey of 3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is ZMQHPPRLJLRXBC-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H18F3NO/c12-11(13,14)10(16,8-15)9-6-4-2-1-3-5-7-9/h6,16H,1-5,7-8,15H2/b9-6+.
What are the key properties of 3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol?
3-amino-2-[(1E)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 237.26 g/mol, XLogP of 2.52, 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)-cycloocten-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 165450828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).