2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid

C12H13F3O4 — CID 70489545

IUPAC2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#CC(=O)OCCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H13F3O4/c1-11(2)7(9(11)10(17)18)3-4-8(16)19-6-5-12(13,14)15/h7,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyXBVHKQXVPAULEX-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.84
Rot. Bonds3

About 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid (PubChem CID 70489545) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
PubChem CID70489545
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C#CC(=O)OCCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H13F3O4/c1-11(2)7(9(11)10(17)18)3-4-8(16)19-6-5-12(13,14)15/h7,9H,5-6H2,1-2H3,(H,17,18)
InChIKeyXBVHKQXVPAULEX-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 134469317
rac-(1R,2S)-1-(ethoxycarbonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 165592163
1,1-dimethylethyl (1R,cis) 2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)-1-propynyl]-cyclopropane-carboxylate
CID 13390081
2,2-Dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
CID 13390082
(1R,cis) 2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)-1-propynyl]-cyclopropane-carboxylic acid
CID 13390083
3-[3-(2,2-Difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19838853
Ethyl 2,2-dimethyl-3-(3,3,3-trifluoroprop-1-ynyl)cyclopropane-1-carboxylate
CID 20260280
2,2-Dimethyl-3-(3,3,3-trifluoroprop-1-ynyl)cyclopropane-1-carboxylic acid
CID 20438935
1-Ethynyl-2,2-dimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 20438936
cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
CID 22837137
(1R,cis) 2,2-dimethyl-3-[3-oxo-3-(2,2-difluoroethoxy)-1-propynyl]-cyclopropane-carboxylic acid
CID 22837141
cis-(1R,3S)-1-tert-butyl-3-[3-(2,2-difluoroethoxy)-3-oxoprop-1-ynyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22837161

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid (CID 70489545) is 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid is CC1(C)C(C#CC(=O)OCCC(F)(F)F)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?
The InChIKey is XBVHKQXVPAULEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-11(2)7(9(11)10(17)18)3-4-8(16)19-6-5-12(13,14)15/h7,9H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid has a molecular weight of 278.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70489545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).