2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol

C8H16F3NO — CID 167309514

IUPAC2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol
SMILESCCC(CC)C(O)NCC(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-3-6(4-2)7(13)12-5-8(9,10)11/h6-7,12-13H,3-5H2,1-2H3
InChIKeyDNJRIJNVBJEMET-UHFFFAOYSA-N
MW199.22 g/mol
LogP1.89
Rot. Bonds5

About 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol

2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol (PubChem CID 167309514) has the molecular formula C8H16F3NO and a molecular weight of 199.22 g/mol. Its IUPAC name is 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol.

Molecular Properties

Compound Name2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol
PubChem CID167309514
Molecular FormulaC8H16F3NO
Molecular Weight199.22 g/mol
Exact Mass199.12
IUPAC Name2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol
SMILESCCC(CC)C(O)NCC(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-3-6(4-2)7(13)12-5-8(9,10)11/h6-7,12-13H,3-5H2,1-2H3
InChIKeyDNJRIJNVBJEMET-UHFFFAOYSA-N
XLogP1.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol?
The IUPAC name of 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol (CID 167309514) is 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol.
What is the SMILES notation for 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol?
The canonical SMILES for 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol is CCC(CC)C(O)NCC(F)(F)F.
What is the InChIKey of 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol?
The InChIKey is DNJRIJNVBJEMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO/c1-3-6(4-2)7(13)12-5-8(9,10)11/h6-7,12-13H,3-5H2,1-2H3.
What are the key properties of 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol?
2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol has a molecular weight of 199.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2,2,2-trifluoroethylamino)butan-1-ol is sourced from PubChem (CID 167309514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).