1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol

C9H9F5O — CID 150589629

IUPAC1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol
SMILESCC(O)C1C=CC(C(F)(F)F)=CC1(F)F
InChIInChI=1S/C9H9F5O/c1-5(15)7-3-2-6(9(12,13)14)4-8(7,10)11/h2-5,7,15H,1H3
InChIKeyIPPAMKITIXBTSN-UHFFFAOYSA-N
MW228.16 g/mol
LogP2.68
Rot. Bonds1

About 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol

1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol (PubChem CID 150589629) has the molecular formula C9H9F5O and a molecular weight of 228.16 g/mol. Its IUPAC name is 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol.

Molecular Properties

Compound Name1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol
PubChem CID150589629
Molecular FormulaC9H9F5O
Molecular Weight228.16 g/mol
Exact Mass228.06
IUPAC Name1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol
SMILESCC(O)C1C=CC(C(F)(F)F)=CC1(F)F
InChIInChI=1S/C9H9F5O/c1-5(15)7-3-2-6(9(12,13)14)4-8(7,10)11/h2-5,7,15H,1H3
InChIKeyIPPAMKITIXBTSN-UHFFFAOYSA-N
XLogP2.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol?
The IUPAC name of 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol (CID 150589629) is 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol.
What is the SMILES notation for 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol?
The canonical SMILES for 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol is CC(O)C1C=CC(C(F)(F)F)=CC1(F)F.
What is the InChIKey of 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol?
The InChIKey is IPPAMKITIXBTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O/c1-5(15)7-3-2-6(9(12,13)14)4-8(7,10)11/h2-5,7,15H,1H3.
What are the key properties of 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol?
1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol has a molecular weight of 228.16 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanol is sourced from PubChem (CID 150589629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).