3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol

C9H18F3NO2 — CID 106146918

IUPAC3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol
SMILESCC(C)(CCO)CNCCOC(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-8(2,3-5-14)7-13-4-6-15-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyYNCFZXAGWDPZJW-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.52
Rot. Bonds7

About 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol

3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol (PubChem CID 106146918) has the molecular formula C9H18F3NO2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol
PubChem CID106146918
Molecular FormulaC9H18F3NO2
Molecular Weight229.24 g/mol
Exact Mass229.13
IUPAC Name3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol
SMILESCC(C)(CCO)CNCCOC(F)(F)F
InChIInChI=1S/C9H18F3NO2/c1-8(2,3-5-14)7-13-4-6-15-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeyYNCFZXAGWDPZJW-UHFFFAOYSA-N
XLogP1.52
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol (CID 106146918) is 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol is CC(C)(CCO)CNCCOC(F)(F)F.
What is the InChIKey of 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol?
The InChIKey is YNCFZXAGWDPZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2/c1-8(2,3-5-14)7-13-4-6-15-9(10,11)12/h13-14H,3-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol?
3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol has a molecular weight of 229.24 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-(trifluoromethoxy)ethylamino]butan-1-ol is sourced from PubChem (CID 106146918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).