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

C9H17F3N2O — CID 115520287

IUPAC3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine
SMILESNC1(CNCCCC(F)(F)F)CCOC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)2-1-4-14-6-8(13)3-5-15-7-8/h14H,1-7,13H2
InChIKeyBBDOIKXAUHVULU-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.04
Rot. Bonds5

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

3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine (PubChem CID 115520287) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine.

Molecular Properties

Compound Name3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine
PubChem CID115520287
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine
SMILESNC1(CNCCCC(F)(F)F)CCOC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)2-1-4-14-6-8(13)3-5-15-7-8/h14H,1-7,13H2
InChIKeyBBDOIKXAUHVULU-UHFFFAOYSA-N
XLogP1.04
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.04
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-amine?
The IUPAC name of 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine (CID 115520287) is 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine.
What is the SMILES notation for 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine?
The canonical SMILES for 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine is NC1(CNCCCC(F)(F)F)CCOC1.
What is the InChIKey of 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine?
The InChIKey is BBDOIKXAUHVULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c10-9(11,12)2-1-4-14-6-8(13)3-5-15-7-8/h14H,1-7,13H2.
What are the key properties of 3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine?
3-[(4,4,4-trifluorobutylamino)methyl]oxolan-3-amine has a molecular weight of 226.24 g/mol, XLogP of 1.04, 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-amine is sourced from PubChem (CID 115520287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).