1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene

C16H9F9O — CID 151658047

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1ccc(Oc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H9F9O/c17-14(18,19)10-3-7-12(8-4-10)26-11-5-1-9(2-6-11)13(15(20,21)22)16(23,24)25/h1-8,13H
InChIKeyQVXVJERQIMDJLI-UHFFFAOYSA-N
MW388.23 g/mol
LogP6.71
Rot. Bonds3

About 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene

1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene (PubChem CID 151658047) has the molecular formula C16H9F9O and a molecular weight of 388.23 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene
PubChem CID151658047
Molecular FormulaC16H9F9O
Molecular Weight388.23 g/mol
Exact Mass388.05
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1ccc(Oc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H9F9O/c17-14(18,19)10-3-7-12(8-4-10)26-11-5-1-9(2-6-11)13(15(20,21)22)16(23,24)25/h1-8,13H
InChIKeyQVXVJERQIMDJLI-UHFFFAOYSA-N
XLogP6.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.23
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene (CID 151658047) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene is FC(F)(F)c1ccc(Oc2ccc(C(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene?
The InChIKey is QVXVJERQIMDJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F9O/c17-14(18,19)10-3-7-12(8-4-10)26-11-5-1-9(2-6-11)13(15(20,21)22)16(23,24)25/h1-8,13H.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene?
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene has a molecular weight of 388.23 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[4-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 151658047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).