4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine

C10H18F3NO2 — CID 62383529

IUPAC4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine
SMILESNCCC(OCC1CCOCC1)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c11-10(12,13)9(1-4-14)16-7-8-2-5-15-6-3-8/h8-9H,1-7,14H2
InChIKeyAJXSPFGQOQMFIU-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.71
Rot. Bonds5

About 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine

4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine (PubChem CID 62383529) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine
PubChem CID62383529
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine
SMILESNCCC(OCC1CCOCC1)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c11-10(12,13)9(1-4-14)16-7-8-2-5-15-6-3-8/h8-9H,1-7,14H2
InChIKeyAJXSPFGQOQMFIU-UHFFFAOYSA-N
XLogP1.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine (CID 62383529) is 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine is NCCC(OCC1CCOCC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine?
The InChIKey is AJXSPFGQOQMFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c11-10(12,13)9(1-4-14)16-7-8-2-5-15-6-3-8/h8-9H,1-7,14H2.
What are the key properties of 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine?
4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine has a molecular weight of 241.25 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(oxan-4-ylmethoxy)butan-1-amine is sourced from PubChem (CID 62383529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).