(3-bromo-5-fluorophenyl) cyclohexanecarboxylate

C13H14BrFO2 — CID 137371569

IUPAC(3-bromo-5-fluorophenyl) cyclohexanecarboxylate
SMILESO=C(Oc1cc(F)cc(Br)c1)C1CCCCC1
InChIInChI=1S/C13H14BrFO2/c14-10-6-11(15)8-12(7-10)17-13(16)9-4-2-1-3-5-9/h6-9H,1-5H2
InChIKeyNRTHUVRJUAMPRK-UHFFFAOYSA-N
MW301.15 g/mol
LogP4.07
Rot. Bonds2

About (3-bromo-5-fluorophenyl) cyclohexanecarboxylate

(3-bromo-5-fluorophenyl) cyclohexanecarboxylate (PubChem CID 137371569) has the molecular formula C13H14BrFO2 and a molecular weight of 301.15 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl) cyclohexanecarboxylate
PubChem CID137371569
Molecular FormulaC13H14BrFO2
Molecular Weight301.15 g/mol
Exact Mass300.02
IUPAC Name(3-bromo-5-fluorophenyl) cyclohexanecarboxylate
SMILESO=C(Oc1cc(F)cc(Br)c1)C1CCCCC1
InChIInChI=1S/C13H14BrFO2/c14-10-6-11(15)8-12(7-10)17-13(16)9-4-2-1-3-5-9/h6-9H,1-5H2
InChIKeyNRTHUVRJUAMPRK-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113449047
1-bromo-3-cyclohexyloxy-5-fluorobenzene
CID 81332187
trans-(1S,2S)-2-(3-bromo-5-fluorophenoxy)cyclohexan-1-ol
CID 102732659
trans-(1R,2R)-2-(3-bromo-5-fluorophenoxy)cyclohexan-1-ol
CID 102732660
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
(3,5-diformyloxyphenyl) cyclopentanecarboxylate
CID 91352190
hydron;phenyl cycloheptanecarboxylate
CID 174768034
(3,4,5-triformyloxyphenyl) cyclohexanecarboxylate
CID 91583942
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
(3,5-diphenylphenyl) cyclopentanecarboxylate
CID 44572266
trans-(1S,2S)-2-(3-bromo-5-fluorophenoxy)cyclopentan-1-ol
CID 102735545
N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine
CID 81326014

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl) cyclohexanecarboxylate?
The IUPAC name of (3-bromo-5-fluorophenyl) cyclohexanecarboxylate (CID 137371569) is (3-bromo-5-fluorophenyl) cyclohexanecarboxylate.
What is the SMILES notation for (3-bromo-5-fluorophenyl) cyclohexanecarboxylate?
The canonical SMILES for (3-bromo-5-fluorophenyl) cyclohexanecarboxylate is O=C(Oc1cc(F)cc(Br)c1)C1CCCCC1.
What is the InChIKey of (3-bromo-5-fluorophenyl) cyclohexanecarboxylate?
The InChIKey is NRTHUVRJUAMPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c14-10-6-11(15)8-12(7-10)17-13(16)9-4-2-1-3-5-9/h6-9H,1-5H2.
What are the key properties of (3-bromo-5-fluorophenyl) cyclohexanecarboxylate?
(3-bromo-5-fluorophenyl) cyclohexanecarboxylate has a molecular weight of 301.15 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-fluorophenyl) cyclohexanecarboxylate is sourced from PubChem (CID 137371569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).