[4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol

C9H8F6O — CID 89127656

IUPAC[4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol
SMILESOCC1=CCC(C(F)(F)F)C(C(F)(F)F)=C1
InChIInChI=1S/C9H8F6O/c10-8(11,12)6-2-1-5(4-16)3-7(6)9(13,14)15/h1,3,6,16H,2,4H2
InChIKeyZGDLWSPFGCZZIZ-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.98
Rot. Bonds1

About [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol

[4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol (PubChem CID 89127656) has the molecular formula C9H8F6O and a molecular weight of 246.15 g/mol. Its IUPAC name is [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol
PubChem CID89127656
Molecular FormulaC9H8F6O
Molecular Weight246.15 g/mol
Exact Mass246.05
IUPAC Name[4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol
SMILESOCC1=CCC(C(F)(F)F)C(C(F)(F)F)=C1
InChIInChI=1S/C9H8F6O/c10-8(11,12)6-2-1-5(4-16)3-7(6)9(13,14)15/h1,3,6,16H,2,4H2
InChIKeyZGDLWSPFGCZZIZ-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol (CID 89127656) is [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol is OCC1=CCC(C(F)(F)F)C(C(F)(F)F)=C1.
What is the InChIKey of [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is ZGDLWSPFGCZZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O/c10-8(11,12)6-2-1-5(4-16)3-7(6)9(13,14)15/h1,3,6,16H,2,4H2.
What are the key properties of [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol?
[4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 246.15 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 89127656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).