3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol

C9H16F3NO2 — CID 106100553

IUPAC3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol
SMILESOC1(CNCCCC(F)(F)F)CCOC1
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)2-1-4-13-6-8(14)3-5-15-7-8/h13-14H,1-7H2
InChIKeyVDEOPZZGXNIDAW-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.07
Rot. Bonds5

About 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol

3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol (PubChem CID 106100553) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol
PubChem CID106100553
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol
SMILESOC1(CNCCCC(F)(F)F)CCOC1
InChIInChI=1S/C9H16F3NO2/c10-9(11,12)2-1-4-13-6-8(14)3-5-15-7-8/h13-14H,1-7H2
InChIKeyVDEOPZZGXNIDAW-UHFFFAOYSA-N
XLogP1.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.07
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-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol (CID 106100553) is 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol is OC1(CNCCCC(F)(F)F)CCOC1.
What is the InChIKey of 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol?
The InChIKey is VDEOPZZGXNIDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c10-9(11,12)2-1-4-13-6-8(14)3-5-15-7-8/h13-14H,1-7H2.
What are the key properties of 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol?
3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol has a molecular weight of 227.23 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 106100553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).