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

C16H21BrF4O — CID 155935290

IUPAC1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol
SMILESCC1=C(C)CC(C(F)(F)C(F)(F)Br)C(C2(O)CCCCC2)=C1
InChIInChI=1S/C16H21BrF4O/c1-10-8-12(14(22)6-4-3-5-7-14)13(9-11(10)2)15(18,19)16(17,20)21/h8,13,22H,3-7,9H2,1-2H3
InChIKeyBWXVFBNKWZUXJD-UHFFFAOYSA-N
MW385.24 g/mol
LogP5.59
Rot. Bonds3

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

1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol (PubChem CID 155935290) has the molecular formula C16H21BrF4O and a molecular weight of 385.24 g/mol. Its IUPAC name is 1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol
PubChem CID155935290
Molecular FormulaC16H21BrF4O
Molecular Weight385.24 g/mol
Exact Mass384.07
IUPAC Name1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol
SMILESCC1=C(C)CC(C(F)(F)C(F)(F)Br)C(C2(O)CCCCC2)=C1
InChIInChI=1S/C16H21BrF4O/c1-10-8-12(14(22)6-4-3-5-7-14)13(9-11(10)2)15(18,19)16(17,20)21/h8,13,22H,3-7,9H2,1-2H3
InChIKeyBWXVFBNKWZUXJD-UHFFFAOYSA-N
XLogP5.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.24
LogP ≤ 55.59
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'}

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Related Compounds

[6-(2-Bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexylmethanol
CID 155935285
1,1,1,3,3,3-hexafluoro-2-[(6R)-6-methyl-4-(5-methylhex-4-en-3-yl)cyclohexa-1,3-dien-1-yl]propan-2-ol
CID 89062357
2-[4-(5,5-Dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 123588636

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol?
The IUPAC name of 1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol (CID 155935290) is 1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol?
The canonical SMILES for 1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol is CC1=C(C)CC(C(F)(F)C(F)(F)Br)C(C2(O)CCCCC2)=C1.
What is the InChIKey of 1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol?
The InChIKey is BWXVFBNKWZUXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF4O/c1-10-8-12(14(22)6-4-3-5-7-14)13(9-11(10)2)15(18,19)16(17,20)21/h8,13,22H,3-7,9H2,1-2H3.
What are the key properties of 1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol?
1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol has a molecular weight of 385.24 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bromo-1,1,2,2-tetrafluoroethyl)-3,4-dimethylcyclohexa-1,3-dien-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 155935290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).