N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine

C12H22F3NO2 — CID 82789904

IUPACN-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine
SMILESCCCNC1CCOCC1OCCCC(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-2-6-16-10-4-8-17-9-11(10)18-7-3-5-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyXFHHCVUQMMCDJZ-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.50
Rot. Bonds7

About N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine

N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine (PubChem CID 82789904) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine.

Molecular Properties

Compound NameN-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine
PubChem CID82789904
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC NameN-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine
SMILESCCCNC1CCOCC1OCCCC(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-2-6-16-10-4-8-17-9-11(10)18-7-3-5-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyXFHHCVUQMMCDJZ-UHFFFAOYSA-N
XLogP2.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
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 N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine?
The IUPAC name of N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine (CID 82789904) is N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine.
What is the SMILES notation for N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine?
The canonical SMILES for N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine is CCCNC1CCOCC1OCCCC(F)(F)F.
What is the InChIKey of N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine?
The InChIKey is XFHHCVUQMMCDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-2-6-16-10-4-8-17-9-11(10)18-7-3-5-12(13,14)15/h10-11,16H,2-9H2,1H3.
What are the key properties of N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine?
N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine has a molecular weight of 269.31 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-(4,4,4-trifluorobutoxy)oxan-4-amine is sourced from PubChem (CID 82789904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).