4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol

C12H13BrF2O2 — CID 59321670

IUPAC4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol
SMILESOC1CCC(Oc2cc(F)c(F)cc2Br)CC1
InChIInChI=1S/C12H13BrF2O2/c13-9-5-10(14)11(15)6-12(9)17-8-3-1-7(16)2-4-8/h5-8,16H,1-4H2
InChIKeyNTSMHPFMXATQNX-UHFFFAOYSA-N
MW307.13 g/mol
LogP3.41
Rot. Bonds2

About 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol

4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol (PubChem CID 59321670) has the molecular formula C12H13BrF2O2 and a molecular weight of 307.13 g/mol. Its IUPAC name is 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol
PubChem CID59321670
Molecular FormulaC12H13BrF2O2
Molecular Weight307.13 g/mol
Exact Mass306.01
IUPAC Name4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol
SMILESOC1CCC(Oc2cc(F)c(F)cc2Br)CC1
InChIInChI=1S/C12H13BrF2O2/c13-9-5-10(14)11(15)6-12(9)17-8-3-1-7(16)2-4-8/h5-8,16H,1-4H2
InChIKeyNTSMHPFMXATQNX-UHFFFAOYSA-N
XLogP3.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol?
The IUPAC name of 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol (CID 59321670) is 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol.
What is the SMILES notation for 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol?
The canonical SMILES for 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol is OC1CCC(Oc2cc(F)c(F)cc2Br)CC1.
What is the InChIKey of 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol?
The InChIKey is NTSMHPFMXATQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2/c13-9-5-10(14)11(15)6-12(9)17-8-3-1-7(16)2-4-8/h5-8,16H,1-4H2.
What are the key properties of 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol?
4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol has a molecular weight of 307.13 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,5-difluorophenoxy)cyclohexan-1-ol is sourced from PubChem (CID 59321670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).