2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol

C9H16F3NO2 — CID 106101019

IUPAC2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol
SMILESCC1OCCC1(O)CNCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7-8(14,3-5-15-7)6-13-4-2-9(10,11)12/h7,13-14H,2-6H2,1H3
InChIKeyLVBHFOUNZKVORQ-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.07
Rot. Bonds4

About 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol

2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol (PubChem CID 106101019) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol
PubChem CID106101019
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol
SMILESCC1OCCC1(O)CNCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-7-8(14,3-5-15-7)6-13-4-2-9(10,11)12/h7,13-14H,2-6H2,1H3
InChIKeyLVBHFOUNZKVORQ-UHFFFAOYSA-N
XLogP1.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol?
The IUPAC name of 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol (CID 106101019) is 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol.
What is the SMILES notation for 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol?
The canonical SMILES for 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol is CC1OCCC1(O)CNCCC(F)(F)F.
What is the InChIKey of 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol?
The InChIKey is LVBHFOUNZKVORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-7-8(14,3-5-15-7)6-13-4-2-9(10,11)12/h7,13-14H,2-6H2,1H3.
What are the key properties of 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol?
2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol has a molecular weight of 227.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3,3,3-trifluoropropylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 106101019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).