1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene

C17H16F6 — CID 88977811

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene
SMILESCC1=CC=C(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H16F6/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14/h3-5,7-9H,6,10H2,1-2H3
InChIKeyIVQFMXYJPBQJEE-UHFFFAOYSA-N
MW334.30 g/mol
LogP6.02
Rot. Bonds2

About 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene

1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene (PubChem CID 88977811) has the molecular formula C17H16F6 and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene
PubChem CID88977811
Molecular FormulaC17H16F6
Molecular Weight334.30 g/mol
Exact Mass334.12
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene
SMILESCC1=CC=C(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H16F6/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14/h3-5,7-9H,6,10H2,1-2H3
InChIKeyIVQFMXYJPBQJEE-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.30
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene (CID 88977811) is 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene is CC1=CC=C(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene?
The InChIKey is IVQFMXYJPBQJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6/c1-11-3-7-13(8-4-11)15(16(18,19)20,17(21,22)23)14-9-5-12(2)6-10-14/h3-5,7-9H,6,10H2,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene?
1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene has a molecular weight of 334.30 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methylbenzene is sourced from PubChem (CID 88977811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).