1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol

C8H9F3O — CID 173075018

IUPAC1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol
SMILESOC(C1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C8H9F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,4,7,12H,3,5H2
InChIKeyDSVYMNOBUWEQRD-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.19
Rot. Bonds1

About 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol

1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol (PubChem CID 173075018) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol
PubChem CID173075018
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol
SMILESOC(C1=CC=CCC1)C(F)(F)F
InChIInChI=1S/C8H9F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,4,7,12H,3,5H2
InChIKeyDSVYMNOBUWEQRD-UHFFFAOYSA-N
XLogP2.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol (CID 173075018) is 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol is OC(C1=CC=CCC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol?
The InChIKey is DSVYMNOBUWEQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,4,7,12H,3,5H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol?
1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol has a molecular weight of 178.15 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoroethanol is sourced from PubChem (CID 173075018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).