1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane

C19H31F6NO2 — CID 143177491

IUPAC1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane
SMILESCC.CC.CC.CC1COC(=O)N1C.FC(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4F6.C5H9NO2.3C2H6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-4-3-8-5(7)6(4)2;3*1-2/h1-4H;4H,3H2,1-2H3;3*1-2H3
InChIKeyQITWEPJXIOKFBI-UHFFFAOYSA-N
MW419.45 g/mol
LogP7.26
Rot. Bonds

About 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane

1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane (PubChem CID 143177491) has the molecular formula C19H31F6NO2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane
PubChem CID143177491
Molecular FormulaC19H31F6NO2
Molecular Weight419.45 g/mol
Exact Mass419.23
IUPAC Name1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane
SMILESCC.CC.CC.CC1COC(=O)N1C.FC(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H4F6.C5H9NO2.3C2H6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-4-3-8-5(7)6(4)2;3*1-2/h1-4H;4H,3H2,1-2H3;3*1-2H3
InChIKeyQITWEPJXIOKFBI-UHFFFAOYSA-N
XLogP7.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-Fluoro-3-(trifluoromethyl)benzyl]-1,3-oxazolidin-2-one
CID 72846678
3-[2-Fluoro-5-(trifluoromethyl)benzyl]-1,3-oxazolidin-2-one
CID 72934941
3-[(E)-1-fluoro-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 122391411
tert-butyl 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
CID 132515385
3-[(Z)-1-fluoro-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 132965775
3-[(Z)-2-fluoro-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 132969632
3-[2-[3-(Trifluoromethyl)phenyl]ethynyl]-1,3-oxazolidin-2-one
CID 176422672
3-[2-(3-Methylphenyl)ethynyl]-1,3-oxazolidin-2-one
CID 102450786
Fenfluramine, N-propoxycarbonyl
CID 91747709
3-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4-ethyl-1,3-oxazolidin-2-one
CID 17820982
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
(R)-4-[(E)-2-(4-fluoro-phenyl)-vinyl]-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 68715731

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane?
The IUPAC name of 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane (CID 143177491) is 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane.
What is the SMILES notation for 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane?
The canonical SMILES for 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane is CC.CC.CC.CC1COC(=O)N1C.FC(F)(F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane?
The InChIKey is QITWEPJXIOKFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6.C5H9NO2.3C2H6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-4-3-8-5(7)6(4)2;3*1-2/h1-4H;4H,3H2,1-2H3;3*1-2H3.
What are the key properties of 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane?
1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane has a molecular weight of 419.45 g/mol, XLogP of 7.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)benzene;3,4-dimethyl-1,3-oxazolidin-2-one;ethane is sourced from PubChem (CID 143177491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).