3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine

C12H22F3NO — CID 79452649

IUPAC3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine
SMILESCC(C)CC1(CCCOCC(F)(F)F)CNC1
InChIInChI=1S/C12H22F3NO/c1-10(2)6-11(7-16-8-11)4-3-5-17-9-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeyXXRNWAWRGLKPGV-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.98
Rot. Bonds7

About 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine

3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine (PubChem CID 79452649) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine.

Molecular Properties

Compound Name3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine
PubChem CID79452649
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine
SMILESCC(C)CC1(CCCOCC(F)(F)F)CNC1
InChIInChI=1S/C12H22F3NO/c1-10(2)6-11(7-16-8-11)4-3-5-17-9-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeyXXRNWAWRGLKPGV-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 54961720
CID 54961720
CID 55083057
CID 55083057
CID 55083489
CID 55083489
CID 55084087
CID 55084087
CID 55084137
CID 55084137
CID 55106502
CID 55106502
CID 55106940
CID 55106940
CID 55107081
CID 55107081
CID 55107084
CID 55107084
CID 55107180
CID 55107180
CID 62528148
CID 62528148
CID 62528716
CID 62528716

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine?
The IUPAC name of 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine (CID 79452649) is 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine.
What is the SMILES notation for 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine?
The canonical SMILES for 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine is CC(C)CC1(CCCOCC(F)(F)F)CNC1.
What is the InChIKey of 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine?
The InChIKey is XXRNWAWRGLKPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-10(2)6-11(7-16-8-11)4-3-5-17-9-12(13,14)15/h10,16H,3-9H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine?
3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine has a molecular weight of 253.31 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]azetidine is sourced from PubChem (CID 79452649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).