cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one

C10H16ClFO — CID 101139578

IUPACcis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one
SMILESCC(C)(Cl)[C@H]1CC[C@](C)(F)C(=O)C1
InChIInChI=1S/C10H16ClFO/c1-9(2,11)7-4-5-10(3,12)8(13)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1
InChIKeyFKHSXVYUWNNPDG-XVKPBYJWSA-N
MW206.69 g/mol
LogP3.10
Rot. Bonds1

About cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one

cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one (PubChem CID 101139578) has the molecular formula C10H16ClFO and a molecular weight of 206.69 g/mol. Its IUPAC name is cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one
PubChem CID101139578
Molecular FormulaC10H16ClFO
Molecular Weight206.69 g/mol
Exact Mass206.09
IUPAC Namecis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one
SMILESCC(C)(Cl)[C@H]1CC[C@](C)(F)C(=O)C1
InChIInChI=1S/C10H16ClFO/c1-9(2,11)7-4-5-10(3,12)8(13)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1
InChIKeyFKHSXVYUWNNPDG-XVKPBYJWSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.69
LogP ≤ 53.10
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

cis-(2S,5S)-2-fluoro-5-(2-fluoropropan-2-yl)-2-methylcyclohexan-1-one
CID 101139580
2-chloro-5-(2-chloropropan-2-yl)-3-hydroxy-3-methylcyclohexan-1-one
CID 71370361
4-(2-hydroxypropan-2-yl)-2,2-dimethylcyclopentan-1-one
CID 130028968
cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
CID 101163519
2-chloropropan-2-ylcyclopentane;silane
CID 174574242
(1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride
CID 50899914
(1R,4S)-7-chloro-1-methylbicyclo[2.2.1]heptan-2-one
CID 131025350
ethane;3-fluoro-3-methylpyrrolidin-2-one
CID 164536225
4-(2,3-dimethylbutan-2-yl)-1,1-dimethylcyclohexane
CID 142139515
3-tert-butyl-1,1-difluorocyclopentane
CID 59458655
6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one
CID 14191352
cis-(2R,5S)-5-tert-butyl-2-methyl-2-[(R)-phenyl(trimethylsilyloxy)methyl]cyclohexan-1-one
CID 12848368

Frequently Asked Questions

What is the IUPAC name of cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one?
The IUPAC name of cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one (CID 101139578) is cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one?
The canonical SMILES for cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one is CC(C)(Cl)[C@H]1CC[C@](C)(F)C(=O)C1.
What is the InChIKey of cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one?
The InChIKey is FKHSXVYUWNNPDG-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H16ClFO/c1-9(2,11)7-4-5-10(3,12)8(13)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1.
What are the key properties of cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one?
cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one has a molecular weight of 206.69 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,5S)-5-(2-chloropropan-2-yl)-2-fluoro-2-methylcyclohexan-1-one is sourced from PubChem (CID 101139578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).