(2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one

C6H9FO — CID 163684638

IUPAC(2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one
SMILESC[C@H]1[C@H](F)C(=O)[C@@H]1C
InChIInChI=1S/C6H9FO/c1-3-4(2)6(8)5(3)7/h3-5H,1-2H3/t3-,4-,5+/m1/s1
InChIKeyJNTSXWJDMICMTN-WDCZJNDASA-N
MW116.13 g/mol
LogP1.18
Rot. Bonds

About (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one

(2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one (PubChem CID 163684638) has the molecular formula C6H9FO and a molecular weight of 116.13 g/mol. Its IUPAC name is (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one
PubChem CID163684638
Molecular FormulaC6H9FO
Molecular Weight116.13 g/mol
Exact Mass116.06
IUPAC Name(2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one
SMILESC[C@H]1[C@H](F)C(=O)[C@@H]1C
InChIInChI=1S/C6H9FO/c1-3-4(2)6(8)5(3)7/h3-5H,1-2H3/t3-,4-,5+/m1/s1
InChIKeyJNTSXWJDMICMTN-WDCZJNDASA-N
XLogP1.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.13
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one
CID 11105670
(2S,3S,6R)-2-fluoro-3,6-dimethylcyclohexan-1-one
CID 125453619
(2R,3S)-2,5,6,7,8-pentafluoro-3-methyl-2,3-dihydronaphthalene-1,4-dione
CID 51412322
3,4-dimethylpyrrolidin-1-ide-2,5-dione;yttrium
CID 59957086
(1R,3S,4R,5R)-3,4,6,6-tetramethylbicyclo[3.1.1]heptan-2-one
CID 130898720
(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 118414769
(1R,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10487543
2-fluoro-6-methylcyclohexan-1-one
CID 130037542
(1R,4S,5S,6S,8R)-6,8-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-7-one
CID 130360918
2,4-dimethyl-3-oxobicyclo[3.2.1]oct-6-ene-8-carbaldehyde
CID 73120788
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
5,6-dimethylcyclohex-2-ene-1,4-dione
CID 130037029

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one?
The IUPAC name of (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one (CID 163684638) is (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one.
What is the SMILES notation for (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one?
The canonical SMILES for (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one is C[C@H]1[C@H](F)C(=O)[C@@H]1C.
What is the InChIKey of (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one?
The InChIKey is JNTSXWJDMICMTN-WDCZJNDASA-N. The full InChI is InChI=1S/C6H9FO/c1-3-4(2)6(8)5(3)7/h3-5H,1-2H3/t3-,4-,5+/m1/s1.
What are the key properties of (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one?
(2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one has a molecular weight of 116.13 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-fluoro-3,4-dimethylcyclobutan-1-one is sourced from PubChem (CID 163684638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).