cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate

C13H21F3O2 — CID 59422991

IUPACcycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCCCCC1)C(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-3-12(2,13(14,15)16)11(17)18-10-8-6-4-5-7-9-10/h10H,3-9H2,1-2H3
InChIKeyHWYXBXHKRNQERM-UHFFFAOYSA-N
MW266.30 g/mol
LogP4.23
Rot. Bonds3

About cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate

cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59422991) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namecycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59422991
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Namecycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1CCCCCC1)C(F)(F)F
InChIInChI=1S/C13H21F3O2/c1-3-12(2,13(14,15)16)11(17)18-10-8-6-4-5-7-9-10/h10H,3-9H2,1-2H3
InChIKeyHWYXBXHKRNQERM-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 141164819
cyclohexyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 71201522
butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 169429935
(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59502978
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
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CID 66603061
cycloheptyl 2-bromo-2,2-difluoroacetate
CID 135281025
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
dicyclohexyl 2,2-diethylbutanedioate
CID 175265226
1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54002793
cyclohexyl (2S)-2,3,3,3-tetrafluoro-2-fluorosulfonylpropanoate
CID 98044014
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;methane
CID 161095704

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate (CID 59422991) is cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1CCCCCC1)C(F)(F)F.
What is the InChIKey of cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is HWYXBXHKRNQERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-3-12(2,13(14,15)16)11(17)18-10-8-6-4-5-7-9-10/h10H,3-9H2,1-2H3.
What are the key properties of cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate?
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 266.30 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59422991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).