[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol

C17H23BrF4O — CID 155935285

IUPAC[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol
SMILESCC1=C(C)CC(C(F)(F)C(F)(F)Br)C(C(O)C2CCCCC2)=C1
InChIInChI=1S/C17H23BrF4O/c1-10-8-13(15(23)12-6-4-3-5-7-12)14(9-11(10)2)16(19,20)17(18,21)22/h8,12,14-15,23H,3-7,9H2,1-2H3
InChIKeyZISDGNUZTKFCFY-UHFFFAOYSA-N
MW399.27 g/mol
LogP5.83
Rot. Bonds4

About [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol

[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol (PubChem CID 155935285) has the molecular formula C17H23BrF4O and a molecular weight of 399.27 g/mol. Its IUPAC name is [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol.

Molecular Properties

Compound Name[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol
PubChem CID155935285
Molecular FormulaC17H23BrF4O
Molecular Weight399.27 g/mol
Exact Mass398.09
IUPAC Name[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol
SMILESCC1=C(C)CC(C(F)(F)C(F)(F)Br)C(C(O)C2CCCCC2)=C1
InChIInChI=1S/C17H23BrF4O/c1-10-8-13(15(23)12-6-4-3-5-7-12)14(9-11(10)2)16(19,20)17(18,21)22/h8,12,14-15,23H,3-7,9H2,1-2H3
InChIKeyZISDGNUZTKFCFY-UHFFFAOYSA-N
XLogP5.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol?
The IUPAC name of [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol (CID 155935285) is [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol.
What is the SMILES notation for [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol?
The canonical SMILES for [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol is CC1=C(C)CC(C(F)(F)C(F)(F)Br)C(C(O)C2CCCCC2)=C1.
What is the InChIKey of [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol?
The InChIKey is ZISDGNUZTKFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrF4O/c1-10-8-13(15(23)12-6-4-3-5-7-12)14(9-11(10)2)16(19,20)17(18,21)22/h8,12,14-15,23H,3-7,9H2,1-2H3.
What are the key properties of [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol?
[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol has a molecular weight of 399.27 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol is sourced from PubChem (CID 155935285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).