1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate

C9H5F6O- — CID 3796459

IUPAC1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate
SMILES[O-]C(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5H/q-1
InChIKeyPQYRNBNNXQDYEP-UHFFFAOYSA-N
MW243.13 g/mol
LogP2.37
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate

1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate (PubChem CID 3796459) has the molecular formula C9H5F6O- and a molecular weight of 243.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate
PubChem CID3796459
Molecular FormulaC9H5F6O-
Molecular Weight243.13 g/mol
Exact Mass243.03
IUPAC Name1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate
SMILES[O-]C(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5H/q-1
InChIKeyPQYRNBNNXQDYEP-UHFFFAOYSA-N
XLogP2.37
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

azane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene
CID 18759354
(1,1-dibromo-2,2,2-trifluoroethyl)benzene
CID 12702818
trifluoromethylbenzene;dihydrochloride
CID 171928889
phosphane;trifluoromethylbenzene
CID 175486194
4-amino-1,1,1-trifluoro-2-phenylbut-3-yn-2-ol
CID 166099883
(1,2,2,3,3,4,4,4-octafluoro-1-phenylbutyl)benzene
CID 139761767
(1,2-dichloro-1,2-difluoro-2-phenylethyl)benzene
CID 15026496
ethane;bis(trifluoromethylbenzene)
CID 142912000
1,1-difluoroethylbenzene
CID 10942535
dimagnesium;diphenylmethanediolate;dichloride
CID 162464569
2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
CID 134952384
[(2R)-1,1,1,2,3-pentafluoropropan-2-yl]benzene
CID 124636792

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate (CID 3796459) is 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate is [O-]C(c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate?
The InChIKey is PQYRNBNNXQDYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5H/q-1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate?
1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate has a molecular weight of 243.13 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-olate is sourced from PubChem (CID 3796459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).