3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol

C17H21F3N2O2 — CID 166557011

IUPAC3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol
SMILESCCc1nc2cc(CNC3CC(O)C3(C)C)cc(C(F)(F)F)c2o1
InChIInChI=1S/C17H21F3N2O2/c1-4-14-22-11-6-9(5-10(15(11)24-14)17(18,19)20)8-21-12-7-13(23)16(12,2)3/h5-6,12-13,21,23H,4,7-8H2,1-3H3
InChIKeyXIHKWONOJUPVQJ-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.66
Rot. Bonds4

About 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol

3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 166557011) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol
PubChem CID166557011
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol
SMILESCCc1nc2cc(CNC3CC(O)C3(C)C)cc(C(F)(F)F)c2o1
InChIInChI=1S/C17H21F3N2O2/c1-4-14-22-11-6-9(5-10(15(11)24-14)17(18,19)20)8-21-12-7-13(23)16(12,2)3/h5-6,12-13,21,23H,4,7-8H2,1-3H3
InChIKeyXIHKWONOJUPVQJ-UHFFFAOYSA-N
XLogP3.66
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol (CID 166557011) is 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol is CCc1nc2cc(CNC3CC(O)C3(C)C)cc(C(F)(F)F)c2o1.
What is the InChIKey of 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is XIHKWONOJUPVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-4-14-22-11-6-9(5-10(15(11)24-14)17(18,19)20)8-21-12-7-13(23)16(12,2)3/h5-6,12-13,21,23H,4,7-8H2,1-3H3.
What are the key properties of 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol?
3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 342.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 166557011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).