butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate

C20H37F3O3 — CID 169429935

IUPACbutan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)OC1CCCCC1
InChIInChI=1S/C10H17F3O2.C10H20O/c1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10/h6H2,1-5H3;9-10H,3-8H2,1-2H3
InChIKeySPJNBZJTNZYUSM-UHFFFAOYSA-N
MW382.51 g/mol
LogP6.44
Rot. Bonds5

About butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate

butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 169429935) has the molecular formula C20H37F3O3 and a molecular weight of 382.51 g/mol. Its IUPAC name is butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namebutan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID169429935
Molecular FormulaC20H37F3O3
Molecular Weight382.51 g/mol
Exact Mass382.27
IUPAC Namebutan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)OC1CCCCC1
InChIInChI=1S/C10H17F3O2.C10H20O/c1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10/h6H2,1-5H3;9-10H,3-8H2,1-2H3
InChIKeySPJNBZJTNZYUSM-UHFFFAOYSA-N
XLogP6.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
CID 169428052
1-cyclohexyloxyethyl 2-ethyl-2-methylbutanoate
CID 176856964
1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123586201
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
CID 22944820
1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 88981405
cycloheptyloxymethyl 2,2-dimethylbutanoate;cycloheptyloxymethyl 2-methylbutanoate;cycloheptyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclohexylmethoxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane
CID 157260103
(1-cyclohexyloxy-2,2-dimethylpropyl) 2-ethyl-2,4-dimethylpentanoate
CID 134286060
(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate
CID 144560546
1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate
CID 144561227
1-(2-butan-2-yloxy-4,4-difluorocyclopentyl)propan-2-yloxycyclohexane
CID 170263540
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate (CID 169429935) is butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)OC1CCCCC1.
What is the InChIKey of butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is SPJNBZJTNZYUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2.C10H20O/c1-6-9(5,10(11,12)13)7(14)15-8(2,3)4;1-3-9(2)11-10-7-5-4-6-8-10/h6H2,1-5H3;9-10H,3-8H2,1-2H3.
What are the key properties of butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate?
butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 382.51 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 169429935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).