3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol

C12H20F3NO — CID 165457808

IUPAC3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol
SMILESCCCC1CC=C(C(O)(CN)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO/c1-2-3-9-4-6-10(7-5-9)11(17,8-16)12(13,14)15/h6,9,17H,2-5,7-8,16H2,1H3
InChIKeyUJRVMINAXCICEQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.77
Rot. Bonds4

About 3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol

3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol (PubChem CID 165457808) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol
PubChem CID165457808
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol
SMILESCCCC1CC=C(C(O)(CN)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO/c1-2-3-9-4-6-10(7-5-9)11(17,8-16)12(13,14)15/h6,9,17H,2-5,7-8,16H2,1H3
InChIKeyUJRVMINAXCICEQ-UHFFFAOYSA-N
XLogP2.77
TPSA46.25 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 ≤ 52.77
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-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol?
The IUPAC name of 3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol (CID 165457808) is 3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol.
What is the SMILES notation for 3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol?
The canonical SMILES for 3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol is CCCC1CC=C(C(O)(CN)C(F)(F)F)CC1.
What is the InChIKey of 3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol?
The InChIKey is UJRVMINAXCICEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-2-3-9-4-6-10(7-5-9)11(17,8-16)12(13,14)15/h6,9,17H,2-5,7-8,16H2,1H3.
What are the key properties of 3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol?
3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol has a molecular weight of 251.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoro-2-(4-propylcyclohexen-1-yl)propan-2-ol is sourced from PubChem (CID 165457808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).