1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol

C13H16F3NO — CID 164739289

IUPAC1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol
SMILESCC(C)c1ccc(N2CC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C13H16F3NO/c1-9(2)10-3-5-11(6-4-10)17-7-12(18,8-17)13(14,15)16/h3-6,9,18H,7-8H2,1-2H3
InChIKeyTVVGACVNMMUCFF-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.92
Rot. Bonds2

About 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol

1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol (PubChem CID 164739289) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol
PubChem CID164739289
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol
SMILESCC(C)c1ccc(N2CC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C13H16F3NO/c1-9(2)10-3-5-11(6-4-10)17-7-12(18,8-17)13(14,15)16/h3-6,9,18H,7-8H2,1-2H3
InChIKeyTVVGACVNMMUCFF-UHFFFAOYSA-N
XLogP2.92
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol (CID 164739289) is 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol is CC(C)c1ccc(N2CC(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol?
The InChIKey is TVVGACVNMMUCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-9(2)10-3-5-11(6-4-10)17-7-12(18,8-17)13(14,15)16/h3-6,9,18H,7-8H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol?
1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol has a molecular weight of 259.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-(trifluoromethyl)azetidin-3-ol is sourced from PubChem (CID 164739289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).