3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine

C13H16F3N — CID 139510617

IUPAC3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine
SMILESCC(C)(c1ccc(C2CNC2)cc1)C(F)(F)F
InChIInChI=1S/C13H16F3N/c1-12(2,13(14,15)16)11-5-3-9(4-6-11)10-7-17-8-10/h3-6,10,17H,7-8H2,1-2H3
InChIKeyXQTIUZMTRSSZEX-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.21
Rot. Bonds2

About 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine

3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine (PubChem CID 139510617) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine.

Molecular Properties

Compound Name3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine
PubChem CID139510617
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine
SMILESCC(C)(c1ccc(C2CNC2)cc1)C(F)(F)F
InChIInChI=1S/C13H16F3N/c1-12(2,13(14,15)16)11-5-3-9(4-6-11)10-7-17-8-10/h3-6,10,17H,7-8H2,1-2H3
InChIKeyXQTIUZMTRSSZEX-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine?
The IUPAC name of 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine (CID 139510617) is 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine.
What is the SMILES notation for 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine?
The canonical SMILES for 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine is CC(C)(c1ccc(C2CNC2)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine?
The InChIKey is XQTIUZMTRSSZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-12(2,13(14,15)16)11-5-3-9(4-6-11)10-7-17-8-10/h3-6,10,17H,7-8H2,1-2H3.
What are the key properties of 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine?
3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine has a molecular weight of 243.27 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]azetidine is sourced from PubChem (CID 139510617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).