3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol

C10H18F3NO — CID 111109907

IUPAC3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESCC(C)=CCN(CCCO)CC(F)(F)F
InChIInChI=1S/C10H18F3NO/c1-9(2)4-6-14(5-3-7-15)8-10(11,12)13/h4,15H,3,5-8H2,1-2H3
InChIKeyJNLXUWHFGVRHHJ-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.20
Rot. Bonds6

About 3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol

3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol (PubChem CID 111109907) has the molecular formula C10H18F3NO and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol
PubChem CID111109907
Molecular FormulaC10H18F3NO
Molecular Weight225.25 g/mol
Exact Mass225.13
IUPAC Name3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESCC(C)=CCN(CCCO)CC(F)(F)F
InChIInChI=1S/C10H18F3NO/c1-9(2)4-6-14(5-3-7-15)8-10(11,12)13/h4,15H,3,5-8H2,1-2H3
InChIKeyJNLXUWHFGVRHHJ-UHFFFAOYSA-N
XLogP2.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol?
The IUPAC name of 3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol (CID 111109907) is 3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol?
The canonical SMILES for 3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol is CC(C)=CCN(CCCO)CC(F)(F)F.
What is the InChIKey of 3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol?
The InChIKey is JNLXUWHFGVRHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO/c1-9(2)4-6-14(5-3-7-15)8-10(11,12)13/h4,15H,3,5-8H2,1-2H3.
What are the key properties of 3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol?
3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol has a molecular weight of 225.25 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol is sourced from PubChem (CID 111109907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).