trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid

C8H10F3NO3 — CID 88786057

IUPACtrans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C=NOC(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-7(2)4(5(7)6(13)14)3-12-15-8(9,10)11/h3-5H,1-2H3,(H,13,14)/t4-,5-/m0/s1
InChIKeyQCDOJNDUHHFEJB-WHFBIAKZSA-N
MW225.17 g/mol
LogP1.87
Rot. Bonds3

About trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid (PubChem CID 88786057) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid
PubChem CID88786057
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C=NOC(F)(F)F
InChIInChI=1S/C8H10F3NO3/c1-7(2)4(5(7)6(13)14)3-12-15-8(9,10)11/h3-5H,1-2H3,(H,13,14)/t4-,5-/m0/s1
InChIKeyQCDOJNDUHHFEJB-WHFBIAKZSA-N
XLogP1.87
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid (CID 88786057) is trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C=NOC(F)(F)F.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid?
The InChIKey is QCDOJNDUHHFEJB-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-7(2)4(5(7)6(13)14)3-12-15-8(9,10)11/h3-5H,1-2H3,(H,13,14)/t4-,5-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid has a molecular weight of 225.17 g/mol, XLogP of 1.87, 3 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-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 88786057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).