trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid

C11H11F3O4 — CID 13390083

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C#CC(=O)OCC(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-10(2)6(8(10)9(16)17)3-4-7(15)18-5-11(12,13)14/h6,8H,5H2,1-2H3,(H,16,17)/t6-,8-/m0/s1
InChIKeyBNRQTMBWTGLQQD-XPUUQOCRSA-N
MW264.20 g/mol
LogP1.45
Rot. Bonds2

About trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid (PubChem CID 13390083) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
PubChem CID13390083
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C#CC(=O)OCC(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-10(2)6(8(10)9(16)17)3-4-7(15)18-5-11(12,13)14/h6,8H,5H2,1-2H3,(H,16,17)/t6-,8-/m0/s1
InChIKeyBNRQTMBWTGLQQD-XPUUQOCRSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid (CID 13390083) is trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C#CC(=O)OCC(F)(F)F.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?
The InChIKey is BNRQTMBWTGLQQD-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-10(2)6(8(10)9(16)17)3-4-7(15)18-5-11(12,13)14/h6,8H,5H2,1-2H3,(H,16,17)/t6-,8-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid has a molecular weight of 264.20 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-[3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-ynyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 13390083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).