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

C10H18F3NO2 — CID 106101017

IUPAC2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol
SMILESCC1OCCC1(O)CNCCCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-8-9(15,4-6-16-8)7-14-5-2-3-10(11,12)13/h8,14-15H,2-7H2,1H3
InChIKeyIKKNHDSGZXQDHD-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.46
Rot. Bonds5

About 2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol

2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol (PubChem CID 106101017) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol
PubChem CID106101017
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol
SMILESCC1OCCC1(O)CNCCCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-8-9(15,4-6-16-8)7-14-5-2-3-10(11,12)13/h8,14-15H,2-7H2,1H3
InChIKeyIKKNHDSGZXQDHD-UHFFFAOYSA-N
XLogP1.46
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.46
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-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol?
The IUPAC name of 2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol (CID 106101017) is 2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol.
What is the SMILES notation for 2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol?
The canonical SMILES for 2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol is CC1OCCC1(O)CNCCCC(F)(F)F.
What is the InChIKey of 2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol?
The InChIKey is IKKNHDSGZXQDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-8-9(15,4-6-16-8)7-14-5-2-3-10(11,12)13/h8,14-15H,2-7H2,1H3.
What are the key properties of 2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol?
2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol has a molecular weight of 241.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 106101017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).