2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate

C14H23F3O2 — CID 134192374

IUPAC2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCC(C)(C)COC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3O2/c1-4-13(2,3)9-19-12(18)10-5-7-11(8-6-10)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyMFONTYXUOOASEL-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.33
Rot. Bonds4

About 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate

2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 134192374) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID134192374
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Name2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCC(C)(C)COC(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3O2/c1-4-13(2,3)9-19-12(18)10-5-7-11(8-6-10)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyMFONTYXUOOASEL-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylpropyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 134192365
1-(2,2-dimethylbutoxy)propan-2-one;bis(2,2-dimethylbutyl acetate);2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate;2,2-dimethylbutyl 3-[4-(trifluoromethyl)phenyl]propanoate;fluoromethane;tris(trifluoromethylbenzene)
CID 158987697
ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate
CID 79308318
(3-bromo-2,2-dimethylpropyl) 4-propylcyclohexane-1-carboxylate
CID 59289029
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
2,2-dimethylbutyl 3,3,3-trifluoropropanoate
CID 140839252
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105119465
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
CID 170682343

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 134192374) is 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate is CCC(C)(C)COC(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is MFONTYXUOOASEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-4-13(2,3)9-19-12(18)10-5-7-11(8-6-10)14(15,16)17/h10-11H,4-9H2,1-3H3.
What are the key properties of 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate?
2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl 4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134192374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).