[(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate

C12H18F2O2 — CID 101216406

IUPAC[(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate
SMILESC=CC(F)(F)[C@@H](OC(C)=O)C1CCCCC1
InChIInChI=1S/C12H18F2O2/c1-3-12(13,14)11(16-9(2)15)10-7-5-4-6-8-10/h3,10-11H,1,4-8H2,2H3/t11-/m0/s1
InChIKeyWBOJWTJBWQYILR-NSHDSACASA-N
MW232.27 g/mol
LogP3.32
Rot. Bonds4

About [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate

[(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate (PubChem CID 101216406) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate
PubChem CID101216406
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Name[(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate
SMILESC=CC(F)(F)[C@@H](OC(C)=O)C1CCCCC1
InChIInChI=1S/C12H18F2O2/c1-3-12(13,14)11(16-9(2)15)10-7-5-4-6-8-10/h3,10-11H,1,4-8H2,2H3/t11-/m0/s1
InChIKeyWBOJWTJBWQYILR-NSHDSACASA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-cyclohexylprop-2-enyl] acetate
CID 102474246
1-cyclohexylbut-3-enyl acetate
CID 11481011
1-cyclopentylethyl acetate
CID 12705472
2-acetyloxy-2-cyclohexylacetic acid
CID 14528553
[(2S)-1-cyclododecylpropan-2-yl] acetate
CID 7452366
3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
CID 164746616
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598
[(1R,2S)-1-cyclohexyl-2-iodopropyl] acetate
CID 23254791
(1-cyclohexyl-4-methylpent-4-en-2-ynyl) acetate
CID 11506809
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate
CID 91987947
3-cyclohexyl-2,2-difluoro-3-methylsulfonyloxypropanoate
CID 164747691
acetyl acetate;(1R)-1-cyclohexylethanol;(1S)-1-cyclohexylethanol;[(1R)-1-cyclohexylethyl] acetate;[(1S)-1-cyclohexylethyl] acetate
CID 158946154

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate?
The IUPAC name of [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate (CID 101216406) is [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate.
What is the SMILES notation for [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate?
The canonical SMILES for [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate is C=CC(F)(F)[C@@H](OC(C)=O)C1CCCCC1.
What is the InChIKey of [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate?
The InChIKey is WBOJWTJBWQYILR-NSHDSACASA-N. The full InChI is InChI=1S/C12H18F2O2/c1-3-12(13,14)11(16-9(2)15)10-7-5-4-6-8-10/h3,10-11H,1,4-8H2,2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate?
[(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate has a molecular weight of 232.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexyl-2,2-difluorobut-3-enyl] acetate is sourced from PubChem (CID 101216406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).