1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene

C15H10F6O2 — CID 59119030

IUPAC1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
SMILES[2H]Oc1ccc(C(c2ccc(O[2H])cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H/i/hD2
InChIKeyZFVMWEVVKGLCIJ-ZSJDYOACSA-N
MW338.24 g/mol
LogP4.51
Rot. Bonds4

About 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene

1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene (PubChem CID 59119030) has the molecular formula C15H10F6O2 and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene.

Molecular Properties

Compound Name1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
PubChem CID59119030
Molecular FormulaC15H10F6O2
Molecular Weight338.24 g/mol
Exact Mass338.07
IUPAC Name1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
SMILES[2H]Oc1ccc(C(c2ccc(O[2H])cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H/i/hD2
InChIKeyZFVMWEVVKGLCIJ-ZSJDYOACSA-N
XLogP4.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-chloro-1,1,3,3,3-pentafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 19850971
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenol
CID 157443739
4-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(4-hydroxyphenyl)pentan-3-yl]phenol
CID 154343948
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol
CID 21200860
azane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene
CID 18759354
2,2-difluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid
CID 164747113
1,4-bis[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzene
CID 88568102
N'-amino-4-[2-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzenecarboximidamide
CID 59974905
1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-methylbenzene
CID 143291553
4-(trifluoromethyl)(18F)phenol
CID 71660610
4-[1,1,2,2-tetrafluoro-2-(4-hydroxyphenyl)ethyl]phenol
CID 11369659

Frequently Asked Questions

What is the IUPAC name of 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
The IUPAC name of 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene (CID 59119030) is 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene.
What is the SMILES notation for 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
The canonical SMILES for 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene is [2H]Oc1ccc(C(c2ccc(O[2H])cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
The InChIKey is ZFVMWEVVKGLCIJ-ZSJDYOACSA-N. The full InChI is InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H/i/hD2.
What are the key properties of 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene?
1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene has a molecular weight of 338.24 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriooxy-4-[2-(4-deuteriooxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene is sourced from PubChem (CID 59119030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).