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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Related Compounds

5,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazinane;hydrochloride
CID 117226888
5,5-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazinane
CID 117226889
3-[[4-(trifluoromethyl)phenyl]methyl]azetidine;hydrochloride
CID 47002379
[(2R)-4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-yl]methanol
CID 90769782
3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine;hydrochloride
CID 131868892
5,5-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine
CID 117228982
4,4-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 81014967
2-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 140514504
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
1-[4-(trifluoromethyl)phenyl]-N,N-bis(trimethylsilyl)methanamine
CID 100995079
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930

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).