(4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate

C10H13F3O2 — CID 22179857

IUPAC(4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate
SMILESCC1(C)CC=C(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c1-9(2)5-3-7(4-6-9)15-8(14)10(11,12)13/h3H,4-6H2,1-2H3
InChIKeyWGZHZJNHWIVNNP-UHFFFAOYSA-N
MW222.21 g/mol
LogP3.19
Rot. Bonds1

About (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate

(4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate (PubChem CID 22179857) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate
PubChem CID22179857
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name(4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate
SMILESCC1(C)CC=C(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c1-9(2)5-3-7(4-6-9)15-8(14)10(11,12)13/h3H,4-6H2,1-2H3
InChIKeyWGZHZJNHWIVNNP-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Tert-butylcyclohex-1-en-1-yl acetate
CID 289874
1-Cyclohexen-1-yl trifluoroacetate
CID 14140921
[(Z)-7-(trifluoromethyl)undec-5-en-6-yl] acetate
CID 19418268
(5-Methyl-9-oxospiro[5.5]undeca-1,7,10-trien-2-yl) 2,2,2-trifluoroacetate
CID 177853681
(5-Methylcyclohexen-1-yl) acetate
CID 12575378
[5-acetyloxy-4a-(trifluoromethyl)-4,7-dihydro-3H-naphthalen-2-yl] acetate
CID 10781664
7-(Trifluoromethyl)undec-5-en-6-yl acetate
CID 53941498
[(Z)-1-cyclohexylprop-1-en-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58776751
1-Cyclohexylprop-1-en-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 72420377
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate
CID 141433899
Cyclohexen-1-yl 2,2-difluoroacetate
CID 154088035
3,3-Dimethylcyclohex-6-en-1-yl acetate
CID 6428747

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate (CID 22179857) is (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate is CC1(C)CC=C(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is WGZHZJNHWIVNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-9(2)5-3-7(4-6-9)15-8(14)10(11,12)13/h3H,4-6H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate?
(4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 222.21 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexen-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 22179857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).