4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride

C13H17ClF3NO — CID 117228332

IUPAC4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride
SMILESCC1(C)COC(Cc2ccc(C(F)(F)F)cc2)N1.Cl
InChIInChI=1S/C13H16F3NO.ClH/c1-12(2)8-18-11(17-12)7-9-3-5-10(6-4-9)13(14,15)16;/h3-6,11,17H,7-8H2,1-2H3;1H
InChIKeyJTAVLZQQXXGYCY-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.39
Rot. Bonds2

About 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride

4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride (PubChem CID 117228332) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride.

Molecular Properties

Compound Name4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride
PubChem CID117228332
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride
SMILESCC1(C)COC(Cc2ccc(C(F)(F)F)cc2)N1.Cl
InChIInChI=1S/C13H16F3NO.ClH/c1-12(2)8-18-11(17-12)7-9-3-5-10(6-4-9)13(14,15)16;/h3-6,11,17H,7-8H2,1-2H3;1H
InChIKeyJTAVLZQQXXGYCY-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride?
The IUPAC name of 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride (CID 117228332) is 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride.
What is the SMILES notation for 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride?
The canonical SMILES for 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride is CC1(C)COC(Cc2ccc(C(F)(F)F)cc2)N1.Cl.
What is the InChIKey of 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride?
The InChIKey is JTAVLZQQXXGYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO.ClH/c1-12(2)8-18-11(17-12)7-9-3-5-10(6-4-9)13(14,15)16;/h3-6,11,17H,7-8H2,1-2H3;1H.
What are the key properties of 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride?
4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride has a molecular weight of 295.73 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine;hydrochloride is sourced from PubChem (CID 117228332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).