trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one

C6H8BrFO — CID 23235246

IUPACtrans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one
SMILESO=C1[C@@H](F)CCC[C@@H]1Br
InChIInChI=1S/C6H8BrFO/c7-4-2-1-3-5(8)6(4)9/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyLGEOUIWLVMKZLU-WHFBIAKZSA-N
MW195.03 g/mol
LogP1.84
Rot. Bonds

About trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one

trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one (PubChem CID 23235246) has the molecular formula C6H8BrFO and a molecular weight of 195.03 g/mol. Its IUPAC name is trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one
PubChem CID23235246
Molecular FormulaC6H8BrFO
Molecular Weight195.03 g/mol
Exact Mass193.97
IUPAC Nametrans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one
SMILESO=C1[C@@H](F)CCC[C@@H]1Br
InChIInChI=1S/C6H8BrFO/c7-4-2-1-3-5(8)6(4)9/h4-5H,1-3H2/t4-,5-/m0/s1
InChIKeyLGEOUIWLVMKZLU-WHFBIAKZSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.03
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-methylcyclohexan-1-one
CID 130037542
cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid
CID 129384541
cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide
CID 7335685
1,3-difluoro-2-methylidenecyclohexane
CID 90807562
2-bromocycloheptan-1-one
CID 544279
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate
CID 125453141
(2S)-2-fluorocyclopropan-1-one
CID 71362545
3-bromo-8-methylazocan-2-one
CID 23322544
3-bromo-azacycloundecan-2-one
CID 119089730
(1R,2R,3S,4S)-2,3-difluorobicyclo[2.2.1]heptan-7-one
CID 100961369
2-bromo-6-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 87554365

Frequently Asked Questions

What is the IUPAC name of trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one (CID 23235246) is trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one is O=C1[C@@H](F)CCC[C@@H]1Br.
What is the InChIKey of trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one?
The InChIKey is LGEOUIWLVMKZLU-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H8BrFO/c7-4-2-1-3-5(8)6(4)9/h4-5H,1-3H2/t4-,5-/m0/s1.
What are the key properties of trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one?
trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one has a molecular weight of 195.03 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one is sourced from PubChem (CID 23235246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).