3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol

C12H20F3NO — CID 114093237

IUPAC3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC1=CC(C)CC(CNCC(O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-8-3-9(2)5-10(4-8)6-16-7-11(17)12(13,14)15/h3,8,10-11,16-17H,4-7H2,1-2H3
InChIKeyQIRJINAQNOLMKR-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.49
Rot. Bonds4

About 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol

3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 114093237) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID114093237
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC1=CC(C)CC(CNCC(O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-8-3-9(2)5-10(4-8)6-16-7-11(17)12(13,14)15/h3,8,10-11,16-17H,4-7H2,1-2H3
InChIKeyQIRJINAQNOLMKR-UHFFFAOYSA-N
XLogP2.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.49
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-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol (CID 114093237) is 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol is CC1=CC(C)CC(CNCC(O)C(F)(F)F)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is QIRJINAQNOLMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-8-3-9(2)5-10(4-8)6-16-7-11(17)12(13,14)15/h3,8,10-11,16-17H,4-7H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 251.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 114093237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).