(2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one

C8H13FO — CID 125453619

IUPAC(2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC[C@H](C)[C@H](F)C1=O
InChIInChI=1S/C8H13FO/c1-5-3-4-6(2)8(10)7(5)9/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyMIZUIBGPNDRZIO-XVMARJQXSA-N
MW144.19 g/mol
LogP1.96
Rot. Bonds

About (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one

(2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one (PubChem CID 125453619) has the molecular formula C8H13FO and a molecular weight of 144.19 g/mol. Its IUPAC name is (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one
PubChem CID125453619
Molecular FormulaC8H13FO
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name(2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one
SMILESC[C@@H]1CC[C@H](C)[C@H](F)C1=O
InChIInChI=1S/C8H13FO/c1-5-3-4-6(2)8(10)7(5)9/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyMIZUIBGPNDRZIO-XVMARJQXSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-6-methylcyclohexan-1-one
CID 130037542
2,5-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-indene-1,4-dione
CID 71328693
(1S)-1-fluoro-2-methylcyclobutane
CID 149484221
(2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one
CID 163684638
cis-(2S,5R)-2-(2,2-dimethylpropanoyl)-5-methylcyclopentan-1-one
CID 71374448
(1S,3S,6R)-3,7,7-trimethylbicyclo[4.2.0]octan-2-one
CID 131057170
2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031580
3-methylpyrrolidin-1-ium-2-one
CID 146979991
1-fluoro-3,6-dimethylpiperidin-2-one
CID 152618779
4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 549393
(5S)-5-methylpyrrolidin-2-one;hydrochloride
CID 69463924
trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one
CID 86338735

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one?
The IUPAC name of (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one (CID 125453619) is (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one.
What is the SMILES notation for (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one?
The canonical SMILES for (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one is C[C@@H]1CC[C@H](C)[C@H](F)C1=O.
What is the InChIKey of (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one?
The InChIKey is MIZUIBGPNDRZIO-XVMARJQXSA-N. The full InChI is InChI=1S/C8H13FO/c1-5-3-4-6(2)8(10)7(5)9/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m0/s1.
What are the key properties of (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one?
(2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one has a molecular weight of 144.19 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one is sourced from PubChem (CID 125453619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).