1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol

C15H19BrF2O — CID 106941425

IUPAC1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H19BrF2O/c1-9-8-14(2,3)6-7-15(9,19)12-11(17)5-4-10(16)13(12)18/h4-5,9,19H,6-8H2,1-3H3
InChIKeyWAEMLPVKZWACHK-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.76
Rot. Bonds1

About 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol

1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol (PubChem CID 106941425) has the molecular formula C15H19BrF2O and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol
PubChem CID106941425
Molecular FormulaC15H19BrF2O
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H19BrF2O/c1-9-8-14(2,3)6-7-15(9,19)12-11(17)5-4-10(16)13(12)18/h4-5,9,19H,6-8H2,1-3H3
InChIKeyWAEMLPVKZWACHK-UHFFFAOYSA-N
XLogP4.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclopentan-1-ol
CID 106941537
1-(2,6-difluoro-3-methylphenyl)-2-methylcyclopropan-1-ol
CID 82815611
1-(2-fluoro-4,6-dimethylphenyl)-2,4,4-trimethylcyclohexan-1-ol
CID 106880494
1-(3-bromo-2,6-difluorophenyl)-3,3-dimethylcyclopentan-1-amine
CID 106941617
1-(4-bromo-3-chloro-2-fluorophenyl)-2,4,4-trimethylcyclopentan-1-ol
CID 106761590
1-(3-bromo-2,6-difluorophenyl)-4-propan-2-ylcyclohexan-1-ol
CID 106941217
1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81314859
1-(2,3-difluorophenyl)-2-methylcyclopropan-1-ol
CID 79332533
1-(3-bromo-2,6-difluorophenyl)-4-(propylamino)cyclohexan-1-ol
CID 106943803
1-(4-tert-butylphenyl)-2,4,4-trimethylcyclohexan-1-ol
CID 81313765
1-(3-bromo-2-fluoro-6-methylphenyl)cyclopropan-1-ol
CID 84802774
3-(3-bromo-2,6-difluorophenyl)-1-methylpiperidin-3-ol
CID 106941435

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol (CID 106941425) is 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol is CC1CC(C)(C)CCC1(O)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol?
The InChIKey is WAEMLPVKZWACHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2O/c1-9-8-14(2,3)6-7-15(9,19)12-11(17)5-4-10(16)13(12)18/h4-5,9,19H,6-8H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol?
1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol has a molecular weight of 333.22 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 106941425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).