[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene

C12H9F9O — CID 139782867

IUPAC[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene
SMILESFC(F)(F)C(COCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F9O/c13-10(14,15)9(11(16,17)18,12(19,20)21)7-22-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyIYCXXYWTONVSGG-UHFFFAOYSA-N
MW340.19 g/mol
LogP4.88
Rot. Bonds4

About [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene

[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene (PubChem CID 139782867) has the molecular formula C12H9F9O and a molecular weight of 340.19 g/mol. Its IUPAC name is [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene.

Molecular Properties

Compound Name[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene
PubChem CID139782867
Molecular FormulaC12H9F9O
Molecular Weight340.19 g/mol
Exact Mass340.05
IUPAC Name[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene
SMILESFC(F)(F)C(COCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F9O/c13-10(14,15)9(11(16,17)18,12(19,20)21)7-22-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyIYCXXYWTONVSGG-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene
CID 101245599
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
2,2-difluorobut-3-enoxymethylbenzene
CID 170548757
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
2-fluoro-2-methyl-3-phenylmethoxypropanal
CID 14267601
CID 66734377
CID 66734377
(2S,3R)-3-fluoro-3-methyl-4-phenylmethoxybutan-2-ol
CID 121002722
2-(trifluoromethylsulfanyloxy)ethoxymethylbenzene
CID 146493761
2-(trifluoromethoxy)ethoxymethylbenzene
CID 154682514
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene?
The IUPAC name of [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene (CID 139782867) is [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene.
What is the SMILES notation for [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene?
The canonical SMILES for [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene is FC(F)(F)C(COCc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene?
The InChIKey is IYCXXYWTONVSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F9O/c13-10(14,15)9(11(16,17)18,12(19,20)21)7-22-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene?
[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene has a molecular weight of 340.19 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2,2-bis(trifluoromethyl)propoxy]methylbenzene is sourced from PubChem (CID 139782867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).