methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate

C12H19F3O2 — CID 118042025

IUPACmethyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1C(C(C)(C)C)C1(C)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-10(2,3)9-7(6-8(16)17-5)11(9,4)12(13,14)15/h7,9H,6H2,1-5H3
InChIKeyNBJKBQTUZXBSNL-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.41
Rot. Bonds2

About methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate

methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 118042025) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate
PubChem CID118042025
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Namemethyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1C(C(C)(C)C)C1(C)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-10(2,3)9-7(6-8(16)17-5)11(9,4)12(13,14)15/h7,9H,6H2,1-5H3
InChIKeyNBJKBQTUZXBSNL-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclopropanecarboxylic acid, 2-(2,2,3,3-tetrafluorocyclobutyl)-, methyl ester
CID 548013
Ethyl 3-(2-fluoro-2-methylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 138725713
Cyclopropanecarboxylic acid, 3-isobutyl-2,2-dimethyl-, ethyl ester
CID 550428
Methyl 2-(2,2,2-trifluoroethyl)octanoate
CID 13902170
rac-(2R,3s,5S)-1,1-difluoro-2-(methoxycarbonyl)spiro[2.3]hexane-5-carboxylic acid
CID 154577292
Ethyl 2,2-difluoro-1,3,7,7-tetramethylcycloheptane-1-carboxylate
CID 134918829
Ethyl 2,2-difluoro-1,3,8,8-tetramethylcyclooctane-1-carboxylate
CID 134989247
methyl 2-[(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropyl]acetate
CID 736111
trans-methyl (1R,2S)-2-fluoro-2-(1-methylcyclopropyl)cyclopropane-1-carboxylate
CID 11206041
cis-methyl (1S,2S)-2-fluoro-2-(1-methylcyclopropyl)cyclopropane-1-carboxylate
CID 11298222
cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate
CID 15385732
Methyl 7,7-difluoro-2-propylheptanoate
CID 15512412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate (CID 118042025) is methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate is COC(=O)CC1C(C(C)(C)C)C1(C)C(F)(F)F.
What is the InChIKey of methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate?
The InChIKey is NBJKBQTUZXBSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-10(2,3)9-7(6-8(16)17-5)11(9,4)12(13,14)15/h7,9H,6H2,1-5H3.
What are the key properties of methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate?
methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 252.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-tert-butyl-2-methyl-2-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 118042025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).